Crystallography Open Database

Information card for entry 7214603

Preview

Structure parameters

Formula	C17 H18 N2 O
Calculated formula	C17 H18 N2 O
SMILES	Oc1ccccc1c1n(C(C)(C)C)c2ccccc2n1
Title of publication	Sterically induced polymorphism: ON–OFF control of excited-state intramolecular proton transfer (ESIPT) luminescence of 1-methyl-2-(2′-hydroxyphenyl)benzimidazole
Authors of publication	Shida, Toshihide; Mutai, Toshiki; Araki, Koji
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	47
Pages of publication	10179
a	21.216 ± 0.001 Å
b	21.216 Å
c	17.221 ± 0.001 Å
α	90°
β	90°
γ	120°
Cell volume	6713 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0687
Residual factor for significantly intense reflections	0.0624
Weighted residual factors for significantly intense reflections	0.1459
Weighted residual factors for all reflections included in the refinement	0.1504
Goodness-of-fit parameter for all reflections included in the refinement	1.106
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7214603.cif
180477	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/46.	7214603.cif
110318	2014-04-18	cif/ Adding structures of 7214601, 7214602, 7214603 via cif-deposit CGI script.	7214603.cif