Crystallography Open Database

Information card for entry 1519752

1519751 << 1519752 >> 1519753

Preview

Coordinates	1519752.cif

Structure parameters

Formula	C21 H12 Br F6 Fe N
Calculated formula	C21 H12 Br F6 Fe N
SMILES	[c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]8[cH]7[cH]6[cH]12)c1cc(C(F)(F)F)nc2c(cccc12)C(F)(F)F)Br
Title of publication	C21H12BrF6FeN
Authors of publication	Butler, Ian R.; Horton, Peter N.; Hursthouse, Michael B.; Coles, Simon J.
Journal of publication	Crystal Structure Report Archive
Year of publication	2005
Pages of publication	1105
a	14.7387 ± 0.0012 Å
b	10.7713 ± 0.0009 Å
c	23.365 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3709.3 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0745
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.1296
Weighted residual factors for all reflections included in the refinement	0.1409
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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.	1519752.cif
136974	2015-05-19	cif/ Adding structures of 1519752 via cif-deposit CGI script.	1519752.cif