Crystallography Open Database

Information card for entry 4505160

Preview

Coordinates	4505160.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H6 Cl N3 O
Calculated formula	C5 H6 Cl N3 O
SMILES	ClCC(=O)Nc1n[nH]cc1
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	18.734 ± 0.002 Å
b	19.448 ± 0.004 Å
c	7.724 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2814.2 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0463
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0859
Weighted residual factors for all reflections included in the refinement	0.0918
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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.	4505160.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4505160.cif
50188	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4505160, 4505161, 4505162 via cif-deposit CGI script.	4505160.cif