Crystallography Open Database

Information card for entry 2238737

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Structure parameters

Chemical name	5,6-Dimethyl-1<i>H</i>-benzimidazol-3-ium nitrate
Formula	C9 H11 N3 O3
Calculated formula	C9 H11 N3 O3
SMILES	c1c(c(cc2c1[nH]c[nH+]2)C)C.N(=O)(=O)[O-]
Title of publication	5,6-Dimethyl-1<i>H</i>-benzimidazol-3-ium nitrate
Authors of publication	Liu, Bao-Cheng; Zhu, Shou-Jin; Liu, Fa-Qian
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	11
Pages of publication	o1645
a	6.938 ± 0.004 Å
b	14.694 ± 0.008 Å
c	10.379 ± 0.006 Å
α	90°
β	108.598 ± 0.009°
γ	90°
Cell volume	1002.9 ± 1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.0538
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1278
Weighted residual factors for all reflections included in the refinement	0.1356
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2238737.cif
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238737.cif
91145	2013-12-09	cif/ Adding structures of 2238737 via cif-deposit CGI script.	2238737.cif