Crystallography Open Database

Information card for entry 1519603

1519602 << 1519603 >> 1519604

Preview

Coordinates	1519603.cif

Structure parameters

Formula	C30.5 H53 Cl3 Fe P2 Pd
Calculated formula	C30.5 H53 Cl3 Fe 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)[Pd]([P]2(C(C)C)C(C)C)(Cl)Cl)C)C)C.C(Cl)Cl
Title of publication	C30.5H53Cl3FeP2Pd
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	565
a	19.4376 ± 0.0015 Å
b	11.1178 ± 0.0011 Å
c	30.276 ± 0.003 Å
α	90°
β	91.579 ± 0.008°
γ	90°
Cell volume	6540.3 ± 1 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0401
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for significantly intense reflections	0.065
Weighted residual factors for all reflections included in the refinement	0.0689
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
176429 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	1519603.cif
176428	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.	1519603.cif
136211	2015-05-13	cif/ Adding structures of 1519603 via cif-deposit CGI script.	1519603.cif