Crystallography Open Database

Information card for entry 1519466

1519465 << 1519466 >> 1519467

Preview

Coordinates	1519466.cif

Structure parameters

Formula	C30 H27 Cl3 Fe N2 O5
Calculated formula	C30 H27 Cl3 Fe N2 O5
SMILES	O.OC.c1(c(c(c(C(=O)N[c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[cH]3[cH]9[cH]8[cH]7[cH]23)[nH]1)c1ccccc1)c1ccccc1)C(=O)O.C(Cl)(Cl)Cl
Title of publication	2-(N-Ferrocenylcarbamoyl)-3,4-diphenylpyrrole-5-carboxylic acid
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	26
a	11.0968 ± 0.0004 Å
b	11.1517 ± 0.0004 Å
c	11.9917 ± 0.0005 Å
α	102.233 ± 0.002°
β	95.688 ± 0.002°
γ	92.374 ± 0.003°
Cell volume	1440.14 ± 0.1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0746
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for significantly intense reflections	0.1407
Weighted residual factors for all reflections included in the refinement	0.1542
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1519466.cif
136022	2015-05-11	cif/ Adding structures of 1519466 via cif-deposit CGI script.	1519466.cif