Crystallography Open Database

Information card for entry 1519196

1519195 << 1519196 >> 1519197

Preview

Coordinates	1519196.cif

Structure parameters

Formula	C25 H36 Br Fe O3 P2 Re
Calculated formula	C25 H36 Br Fe O3 P2 Re
SMILES	[Re]1([P]([c]23[cH]4[Fe]56789%102([c]2([P]1(C(C)C)C(C)C)[cH]5[cH]%10[cH]8[cH]72)[cH]4[cH]9[cH]36)(C(C)C)C(C)C)(C#[O])(Br)(C#[O])C#[O]
Title of publication	C25H36BrFeO3P2Re
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	747
a	19.348 ± 0.004 Å
b	9.607 ± 0.002 Å
c	30.063 ± 0.006 Å
α	90°
β	99.63 ± 0.03°
γ	90°
Cell volume	5509 ± 2 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	0.0748
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.1352
Weighted residual factors for all reflections included in the refinement	0.1386
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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.	1519196.cif
135513	2015-05-05	cif/ Adding structures of 1519196 via cif-deposit CGI script.	1519196.cif