Crystallography Open Database

Information card for entry 4505162

Preview

Coordinates	4505162.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Yana-31-I
Formula	C7 H9 Cl2 N3 O3
Calculated formula	C7 H9 Cl2 N3 O3
SMILES	ClCC(=O)Nc1n[nH]cc1.ClCC(=O)O
Title of publication	Dimormorphism and Cocrystal Formation of 3-(Chloroacetamido)pyrazole
Authors of publication	Kaftory, Menahem; Botoshansky, Mark; Sheinin, Yana
Journal of publication	Crystal Growth & Design
Year of publication	2005
Journal volume	5
Journal issue	6
Pages of publication	2242
a	5.157 ± 0.001 Å
b	14.293 ± 0.002 Å
c	15.318 ± 0.003 Å
α	90°
β	103.24 ± 0.03°
γ	90°
Cell volume	1099.1 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0827
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.1111
Weighted residual factors for all reflections included in the refinement	0.1233
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179586 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/51.	4505162.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4505162.cif
50188	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4505160, 4505161, 4505162 via cif-deposit CGI script.	4505162.cif