Crystallography Open Database

Information card for entry 2012397

2012396 << 2012397 >> 2012398

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Coordinates	2012397.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-(3,4-dimethoxyphenyl)-1-ferrocenylmethyl-1H-benzimidazole
Formula	C26 H24 Fe N2 O2
Calculated formula	C26 H24 Fe N2 O2
SMILES	[Fe]([cH]12)([cH]13)([cH]21)([cH]12)([cH]23)([cH]12)([cH]13)([cH]21)([cH]12)[c]23Cn1c(nc2c1cccc2)c1cc(OC)c(OC)cc1
Title of publication	Intermolecular interactions in two (ferrocenylmethyl)benzimidazoles incorporating the 4-MeOC~6~H~4~ and 3,4-(MeO)~2~C~6~H~3~ groups: analysis of MeO—C—C distortions from ideal 120{^i̧rc} geometry
Authors of publication	Gallagher, John F.; Hanlon, Keith; Howarth, Joshua
Journal of publication	Acta Crystallographica Section C
Year of publication	2001
Journal volume	57
Journal issue	12
Pages of publication	1410 - 1414
a	11.7089 ± 0.001 Å
b	13.7888 ± 0.0012 Å
c	13.2441 ± 0.0011 Å
α	90°
β	96.758 ± 0.007°
γ	90°
Cell volume	2123.4 ± 0.3 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.064
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.086
Weighted residual factors for all reflections included in the refinement	0.096
Goodness-of-fit parameter for all reflections included in the refinement	1.01
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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