A million crystal structures: The whole is greater than the sum of its parts
The founding in 1965 of what is now called the Cambridge Structural Database (CSD) has
reaped dividends in numerous and diverse areas of chemical research. Each of the million …
reaped dividends in numerous and diverse areas of chemical research. Each of the million …
Mercury 4.0: From visualization to analysis, design and prediction
The program Mercury, developed at the Cambridge Crystallographic Data Centre, was
originally designed primarily as a crystal structure visualization tool. Over the years the fields …
originally designed primarily as a crystal structure visualization tool. Over the years the fields …
The Cambridge Structural Database in retrospect and prospect
Abstract The Cambridge Crystallographic Data Centre (CCDC) was established in 1965 to
record numerical, chemical and bibliographic data relating to published organic and metal …
record numerical, chemical and bibliographic data relating to published organic and metal …
Data mining new energy materials from structure databases
New energy materials that act as clean power sources and data science are develo**
rapidly in the past decades and the advancement of the two research areas have …
rapidly in the past decades and the advancement of the two research areas have …
Crystal structure of atomoxetine hydrochloride (Strattera), C17H22NOCl
Commercial atomoxetine hydrochloride crystallizes in the orthorhombic space group
P212121 (# 19), with a= 7.362 554 (12), b= 13.340 168 (27), c= 16.701 887 (33) Å, V …
P212121 (# 19), with a= 7.362 554 (12), b= 13.340 168 (27), c= 16.701 887 (33) Å, V …
Ligand steric and fluoroalkyl substituent effects on enchainment cooperativity and stability in bimetallic nickel (II) polymerization catalysts
The synthesis and characterization of two neutrally charged bimetallic NiII ethylene
polymerization catalysts,{2, 7‐di‐[2, 6‐(3, 5‐di‐methylphenylimino) methyl] 1, 8 …
polymerization catalysts,{2, 7‐di‐[2, 6‐(3, 5‐di‐methylphenylimino) methyl] 1, 8 …
Validating and understanding ring conformations using small molecule crystallographic data
Understanding the conformational preferences of ring structures is fundamental to structure-
based drug design. Although the Cambridge Structural Database (CSD) provides …
based drug design. Although the Cambridge Structural Database (CSD) provides …
Role of chloroform and dichloromethane solvent molecules in crystal packing: an interaction propensity study
FH Allen, PA Wood, PTA Galek - Structural Science, 2013 - journals.iucr.org
Using the Cambridge Structural Database (CSD), it is shown that the acidic C—H donors of
chloroform and dichloromethane, respectively, form hydrogen bonds with N, O, S, halides or …
chloroform and dichloromethane, respectively, form hydrogen bonds with N, O, S, halides or …
Hydrogen vs Halogen-Bonded R22(8) Rings in Organic Crystal Structures
Hydantoins and halohydantoins are five-membered heterocyclic rings where the N–X (X= H,
Cl, Br, I) units exhibit similar geometries, such that they should form analogous hydrogen or …
Cl, Br, I) units exhibit similar geometries, such that they should form analogous hydrogen or …
Psilocybin: crystal structure solutions enable phase analysis of prior art and recently patented examples
Psilocybin {systematic name: 3-[2-(dimethylamino) ethyl]-1H-indol-4-yl dihydrogen
phosphate} is a zwitterionic tryptamine natural product found in numerous species of fungi …
phosphate} is a zwitterionic tryptamine natural product found in numerous species of fungi …