Crystallography Open Database

Information card for entry 1519184

1519183 << 1519184 >> 1519185

Preview

Coordinates	1519184.cif

Structure parameters

Formula	C17 H11 Br Fe Mo O6
Calculated formula	C17 H11 Br Fe Mo O6
SMILES	[Mo](=C([c]12[Fe]3456789([c]%10(Br)[cH]3[cH]4[cH]5[cH]6%10)[cH]1[cH]7[cH]8[cH]29)OC)(C#[O])(C#[O])(C#[O])(C#[O])C#[O]
Title of publication	C17H11BrFeMoO6
Authors of publication	Butler, Ian. R.; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	1997
Pages of publication	766
a	10.655 ± 0.004 Å
b	12.3456 ± 0.0006 Å
c	14.319 ± 0.002 Å
α	90°
β	103.142 ± 0.011°
γ	90°
Cell volume	1834.2 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0586
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for all reflections	0.1471
Weighted residual factors for significantly intense reflections	0.123
Goodness-of-fit parameter for all reflections	0.912
Goodness-of-fit parameter for significantly intense reflections	1.023
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
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.	1519184.cif
135500	2015-05-04	cif/ Adding structures of 1519184 via cif-deposit CGI script.	1519184.cif