Crystallography Open Database

Information card for entry 1519250

1519249 << 1519250 >> 1519251

Preview

Coordinates	1519250.cif

Structure parameters

Formula	C26 H17 Br Fe
Calculated formula	C26 H17 Br Fe
SMILES	[cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[c]8([cH]7[cH]6[cH]12)C#Cc1c2ccccc2c(c2ccccc12)Br
Title of publication	C26H17BrFe
Authors of publication	Butler, Ian. R.; Light, Mark E.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2000
Pages of publication	720
a	10.273 ± 0.0003 Å
b	16.4508 ± 0.0005 Å
c	11.1879 ± 0.0004 Å
α	90°
β	96.538 ± 0.002°
γ	90°
Cell volume	1878.45 ± 0.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.069
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1405
Weighted residual factors for all reflections included in the refinement	0.1499
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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.	1519250.cif
135591	2015-05-06	cif/ Adding structures of 1519250 via cif-deposit CGI script.	1519250.cif