Crystallography Open Database

Information card for entry 1519533

1519532 << 1519533 >> 1519534

Preview

Coordinates	1519533.cif

Structure parameters

Formula	C24 H14 Br2 Fe O2
Calculated formula	C24 H14 Br2 Fe O2
SMILES	[c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)c1cc2C(=O)c3ccc(cc3C(=O)c2cc1)Br)Br
Title of publication	C24H14Br2FeO2
Authors of publication	Butler, Ian R.; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2003
Pages of publication	917
a	15.9575 ± 0.0004 Å
b	8.8522 ± 0.0002 Å
c	13.7492 ± 0.0003 Å
α	90°
β	101.905 ± 0.001°
γ	90°
Cell volume	1900.42 ± 0.08 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0538
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.0999
Weighted residual factors for all reflections included in the refinement	0.1057
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
176428 (current)	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.	1519533.cif
136117	2015-05-12	cif/ Adding structures of 1519533 via cif-deposit CGI script.	1519533.cif