Crystallography Open Database

Information card for entry 1519810

1519809 << 1519810 >> 1519811

Preview

Coordinates	1519810.cif

Structure parameters

Formula	C46 H67 B Cl3 D Fe N2
Calculated formula	C46 H68 B Cl3 Fe N2
SMILES	[c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)[B](C#N)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.C(CCC)[N+](CCCC)(CCCC)CCCC.ClC(Cl)Cl
Title of publication	(C29H31BFeN) . (C16H36N) . (CDCl3)
Authors of publication	Aldridge, Simon; Male, Louise; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2007
Pages of publication	338
a	11.9359 ± 0.0003 Å
b	17.2845 ± 0.0005 Å
c	21.4406 ± 0.0006 Å
α	90°
β	92.581 ± 0.002°
γ	90°
Cell volume	4418.8 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
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	0.144
Residual factor for significantly intense reflections	0.0815
Weighted residual factors for significantly intense reflections	0.1343
Weighted residual factors for all reflections included in the refinement	0.1617
Goodness-of-fit parameter for all reflections included in the refinement	1.148
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.	1519810.cif
137112	2015-05-21	cif/ Adding structures of 1519810 via cif-deposit CGI script.	1519810.cif