Crystallography Open Database

Information card for entry 1519488

1519487 << 1519488 >> 1519489

Preview

Coordinates	1519488.cif

Structure parameters

Formula	C30 H26 Fe N2 O3
Calculated formula	C30 H26 Fe N2 O3
SMILES	[cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[c]82CNC(=O)c1c(c(c(C(=O)OC)[nH]1)c1ccccc1)c1ccccc1
Title of publication	2-(N-Ferrocenylmethylcarbamoyl)-5-(methoxycarbonyl)-3,4-diphenylpyrrole
Authors of publication	Warriner, C. N.; Denuault, G.; Gale, Phil A.; Horton, Peter N.; Light, Mark E.; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2002
Pages of publication	25
a	6.0816 ± 0.0004 Å
b	24.8503 ± 0.0016 Å
c	31.12 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4703.2 ± 0.6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1185
Residual factor for significantly intense reflections	0.0573
Weighted residual factors for significantly intense reflections	0.1046
Weighted residual factors for all reflections included in the refinement	0.1243
Goodness-of-fit parameter for all reflections included in the refinement	0.986
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1519488.cif
136051	2015-05-11	cif/ Adding structures of 1519488 via cif-deposit CGI script.	1519488.cif