Crystallography Open Database

Information card for entry 1519197

1519196 << 1519197 >> 1519198

Preview

Coordinates	1519197.cif

Structure parameters

Formula	C25 H36 Br Fe Mn O3 P2
Calculated formula	C25 H36 Br Fe Mn O3 P2
SMILES	[cH]12[c]34[Fe]56789%102([cH]1[cH]5[cH]38)[cH]1[c]9([P](C(C)C)(C(C)C)[Mn]([P]4(C(C)C)C(C)C)(Br)(C#[O])(C#[O])C#[O])[cH]%10[cH]7[cH]61
Title of publication	C50H72Br2Fe2Mn2O6P4
Authors of publication	Butler, Ian R.; Light, Mark E.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	1998
Pages of publication	748
a	19.22 ± 0.007 Å
b	9.315 ± 0.003 Å
c	29.605 ± 0.01 Å
α	90°
β	99.71 ± 0.009°
γ	90°
Cell volume	5224 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1477
Residual factor for significantly intense reflections	0.1044
Weighted residual factors for significantly intense reflections	0.2713
Weighted residual factors for all reflections included in the refinement	0.2982
Goodness-of-fit parameter for all reflections included in the refinement	0.948
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
194547 (current)	2017-03-27	cif/1 Fixing some wrong Z values and formulae	1519197.cif
176729	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.	1519197.cif
135514	2015-05-05	cif/ Adding structures of 1519197 via cif-deposit CGI script.	1519197.cif