Crystallography Open Database

Information card for entry 1519180

1519179 << 1519180 >> 1519181

Preview

Coordinates	1519180.cif
External links	PubChem

Structure parameters

Formula	C10 H8 Cl2 N4
Calculated formula	C10 H8 Cl2 N4
SMILES	Clc1nnc(Sc2nc(cc(n2)C)C)cc1
Title of publication	C10H8Cl2N4
Authors of publication	Blake, Alexander J.; Light, Mark E.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	1997
Pages of publication	1206
a	7.23 ± 0.001 Å
b	15.594 ± 0.003 Å
c	19.618 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2211.8 ± 0.7 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0815
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.1025
Weighted residual factors for all reflections included in the refinement	0.1083
Goodness-of-fit parameter for all reflections included in the refinement	0.903
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519180.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1519180.cif
135496	2015-05-04	cif/ Adding structures of 1519180 via cif-deposit CGI script.	1519180.cif