Crystallography Open Database

Information card for entry 1519486

1519485 << 1519486 >> 1519487

Preview

Coordinates	1519486.cif

Structure parameters

Formula	C35 H29 Fe N3 O2
Calculated formula	C35 H29 Fe N3 O2
SMILES	[Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[c]81CNC(=O)c1[nH]c(c(c1c1ccccc1)c1ccccc1)C(=O)Nc1ccccc1
Title of publication	2-(N-Ferrocenylmethylcarbamoyl)-5-(N-phenylcarbamoyl)-3,4-diphenyl pyrrole
Authors of publication	Warriner, C. N.; Denuault, G.; Gale, Phil A.; Horton, Peter N.; Coles, Simon J.; Light, Mark E.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2002
Pages of publication	23
a	9.3589 ± 0.0007 Å
b	16.076 ± 0.002 Å
c	17.627 ± 0.003 Å
α	86.856 ± 0.012°
β	89.616 ± 0.012°
γ	84.448 ± 0.009°
Cell volume	2635.6 ± 0.6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0833
Residual factor for significantly intense reflections	0.0591
Weighted residual factors for significantly intense reflections	0.138
Weighted residual factors for all reflections included in the refinement	0.1541
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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.	1519486.cif
136049	2015-05-11	cif/ Adding structures of 1519486 via cif-deposit CGI script.	1519486.cif