Crystallography Open Database

Information card for entry 1519487

1519486 << 1519487 >> 1519488

Preview

Coordinates	1519487.cif

Structure parameters

Formula	C29 H24 Fe N2 O3
Calculated formula	C29 H24 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]82NC(=O)c1c(c(c(C(=O)OC)[nH]1)c1ccccc1)c1ccccc1
Title of publication	2-(N-Ferrocenylcarbamoyl)-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	24
a	10.4568 ± 0.0004 Å
b	11.6216 ± 0.0005 Å
c	11.7872 ± 0.0006 Å
α	61.172 ± 0.002°
β	70.776 ± 0.002°
γ	67.863 ± 0.002°
Cell volume	1143.03 ± 0.09 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	0.0651
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.0963
Weighted residual factors for all reflections included in the refinement	0.1048
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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	cif/ (antanas@kurmis) Replacing _cod_cif_authors_sg_Hall tag with _cod_original_sg_symbol_Hall tag and _cod_cif_authors_sg_H-M tag with _cod_original_sg_symbol_H-M tag in multiple entries sine the replaced tags are deprecated according to the COD CIF dictionary.	1519487.cif
136050	2015-05-11	cif/ Adding structures of 1519487 via cif-deposit CGI script.	1519487.cif