Crystallography Open Database

Information card for entry 2311131

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Structure parameters

Chemical name	1-(3,5-Dimethylphenyl)-2-(4-fluorophenyl)-1<i>H</i>-phenanthro[9,10-<i>d</i>]imidazole
Formula	C29 H21 F N2
Calculated formula	C29 H21 F N2
SMILES	Fc1ccc(c2nc3c(n2c2cc(cc(c2)C)C)c2ccccc2c2ccccc32)cc1
Title of publication	1-(3,5-Dimethyl-phen-yl)-2-(4-fluoro-phen-yl)-1H-phenanthro[9,10-d]imidazole.
Authors of publication	Sathishkumar, R.; Mohandas, T.; Sakthivel, P.; Jayabharathi, J.
Journal of publication	Acta crystallographica. Section E, Structure reports online
Year of publication	2013
Journal volume	69
Journal issue	Pt 3
Pages of publication	o367
a	8.568 ± 0.0002 Å
b	10.607 ± 0.0003 Å
c	23.69 ± 0.0006 Å
α	90°
β	93.899 ± 0.001°
γ	90°
Cell volume	2147.98 ± 0.1 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.054
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.0969
Weighted residual factors for all reflections included in the refinement	0.1091
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
301809 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure.	2311131.cif
245603	2019-12-25	cif/ Adding structures of 2311131 via cif-deposit CGI script.	2311131.cif