Crystallography Open Database

Information card for entry 8102732

Preview

Coordinates	8102732.cif
External links	ChemSpider

Structure parameters

Common name	1-(1H-benzimidazole)methyl-1H-benztriazole dihydrate
Formula	C14 H15 N5 O2
Calculated formula	C14 H15 N5 O2
SMILES	O.n1c2c(n(Cn3c4c(nn3)cccc4)c1)cccc2.O
Title of publication	Crystal structure of 1-(1H-benzimidazole)methyl-1H-benztriazole dihydrate, C14H11N5 · 2H2O
Authors of publication	Xue-Wen Zhu; Ying-Jun Zhang; Xu-Zhao Yang; Heng-Yu Qian; Chun-Xia Zhang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2010
Journal volume	225
Journal issue	2
Pages of publication	405
a	12.437 Å
b	7.146 Å
c	15.922 Å
α	90°
β	97.03°
γ	90°
Cell volume	1404.43 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0741
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.0863
Weighted residual factors for all reflections included in the refinement	0.0916
Goodness-of-fit parameter for all reflections included in the refinement	0.98
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
202018 (current)	2017-10-14	cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	8102732.cif
176728	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 8.	8102732.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102732.cif
13471	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102732 via cif-deposit CGI script.	8102732.cif