Crystallography Open Database

Information card for entry 1520492

1520491 << 1520492 >> 1520493

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Structure parameters

Formula	C13 H10 Cl N3 O2
Calculated formula	C13 H10 Cl N3 O2
SMILES	Clc1cn2c3c(nc2nc1C(=O)OCC)cccc3
Title of publication	Highly sensitive detection of carbon dioxide by a pyrimido[1,2-a]benzimidazole derivative: combining experimental and theoretical studies.
Authors of publication	Xia, Guomin; Ruan, Chengyan; Wang, Hongming
Journal of publication	The Analyst
Year of publication	2015
Journal volume	140
Journal issue	15
Pages of publication	5099 - 5104
a	7.24 ± 0.006 Å
b	11.439 ± 0.01 Å
c	29.79 ± 0.03 Å
α	90°
β	90°
γ	90°
Cell volume	2467 ± 4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0435
Residual factor for significantly intense reflections	0.03
Weighted residual factors for significantly intense reflections	0.0756
Weighted residual factors for all reflections included in the refinement	0.0823
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
301777 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure.	1520492.cif
214153	2019-03-18	cif/1 Fixing Z values and formulae	1520492.cif
153059	2015-08-08	cif/ Updating files of 1520492 Original log message: Adding full bibliography for 1520492.cif.	1520492.cif
139019	2015-06-10	cif/ Adding structures of 1520492 via cif-deposit CGI script.	1520492.cif