Crystallography Open Database

Information card for entry 4510381

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Structure parameters

Formula	C8 H5 Cl N2 O
Calculated formula	C8 H5 Cl N2 O
SMILES	O=c1[nH]c2c(nc1)ccc(Cl)c2
Title of publication	Improving Hg-Triggered Gelation via Structural Modifications.
Authors of publication	Carter, Kelsey K.; Rycenga, Halley B.; McNeil, Anne J.
Journal of publication	Langmuir : the ACS journal of surfaces and colloids
Year of publication	2014
Journal volume	30
Journal issue	12
Pages of publication	3522 - 3527
a	5.6781 ± 0.0001 Å
b	4.727 ± 0.0001 Å
c	26.8696 ± 0.0019 Å
α	90°
β	93.081 ± 0.007°
γ	90°
Cell volume	720.15 ± 0.05 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 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	0.048
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.1019
Weighted residual factors for all reflections included in the refinement	0.1036
Goodness-of-fit parameter for all reflections included in the refinement	1.167
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4510381.cif
179650	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/03.	4510381.cif
109122	2014-04-08	cif/ Adding structures of 4510381 via cif-deposit CGI script.	4510381.cif