Crystallography Open Database

Information card for entry 1519604

1519603 << 1519604 >> 1519605

Preview

Coordinates	1519604.cif

Structure parameters

Formula	C38 H76 Cl2 Fe O6 P2 Pd
Calculated formula	C38 H76 Cl2 Fe O6 P2 Pd
SMILES	[c]123[c]4([c]5([c]6([c]1(C)[Fe]17893456[c]3([c]1([c]7([c]8([c]93C)C)C)C)[P+](C(C)C)(C(C)C)[C@@H]1[C@@H]3CC[CH]4=[CH](CC1)[Pd]34([P]2(C(C)C)C(C)C)Cl)C)C)C.[Cl-].O.O.O.O.O.O.[c]123[c]4([c]5([c]6([c]1(C)[Fe]17893456[c]3([c]1([c]7([c]8([c]93C)C)C)C)[P+](C(C)C)(C(C)C)[C@H]1[C@H]3CC[CH]4=[CH](CC1)[Pd]34([P]2(C(C)C)C(C)C)Cl)C)C)C.[Cl-].O.O.O.O.O.O
Title of publication	C38H76Cl2FeO6P2Pd
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	657
a	23.024 ± 0.002 Å
b	12.4019 ± 0.0006 Å
c	15.574 ± 0.001 Å
α	90°
β	109.102 ± 0.007°
γ	90°
Cell volume	4202.2 ± 0.5 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	0.0389
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.0765
Weighted residual factors for all reflections included in the refinement	0.0799
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.	1519604.cif
136212	2015-05-13	cif/ Adding structures of 1519604 via cif-deposit CGI script.	1519604.cif