Crystallography Open Database

Information card for entry 1519599

1519598 << 1519599 >> 1519600

Preview

Coordinates	1519599.cif

Structure parameters

Formula	C29 H49 Cl5 Fe P2 Pd
Calculated formula	C29 H49 Cl5 Fe P2 Pd
SMILES	[Pd]1(Cl)(Cl)[P](C[c]23[c]4([Fe]56789%102([cH]4[cH]8[cH]35)[cH]2[cH]6[cH]9[cH]%10[cH]72)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C.ClC(Cl)Cl
Title of publication	C29H49Cl5FeP2Pd
Authors of publication	Butler, Ian R.; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2004
Pages of publication	919
a	11.5254 ± 0.0009 Å
b	14.3958 ± 0.0011 Å
c	20.4783 ± 0.0012 Å
α	90°
β	95.396 ± 0.006°
γ	90°
Cell volume	3382.6 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0651
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0681
Weighted residual factors for all reflections included in the refinement	0.0765
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1519599.cif
136207	2015-05-13	cif/ Adding structures of 1519599 via cif-deposit CGI script.	1519599.cif