Crystallography Open Database

Information card for entry 1520473

1520472 << 1520473 >> 1520474

Preview

Coordinates	1520473.cif

Structure parameters

Formula	C20.5 H20 Cl Fe N3 O2
Calculated formula	C20.5 H20 Cl Fe N3 O2
SMILES	[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)Nc1c2c(cc(c(c2)OC)OC)ncn1)[cH]1[cH]5[cH]6[cH]7[cH]81.C(Cl)Cl
Title of publication	Ferrocene compound C41H40Cl2Fe2N6O4
Authors of publication	Tizzard, Graham J.; Coles, Simon J.; Spencer, John
Journal of publication	Crystal Structure Report Archive
Year of publication	2010
Pages of publication	1276
a	7.3738 ± 0.0004 Å
b	24.5405 ± 0.0019 Å
c	21.2954 ± 0.0016 Å
α	90°
β	97.475 ± 0.004°
γ	90°
Cell volume	3820.8 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2152
Residual factor for significantly intense reflections	0.1204
Weighted residual factors for significantly intense reflections	0.2096
Weighted residual factors for all reflections included in the refinement	0.2629
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
188564 (current)	2016-11-18	Fixing a few Z values and formulae	1520473.cif
176428	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.	1520473.cif
138994	2015-06-09	cif/ Adding structures of 1520473 via cif-deposit CGI script.	1520473.cif