Crystallography Open Database

Information card for entry 4321085

Preview

Coordinates	4321085.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H50 O2 P4 Pd
Calculated formula	C56 H50 O2 P4 Pd
SMILES	c1(ccccc1)P1(c2ccccc2)=C[P]([Pd]2([P](c3ccccc3)(c3ccccc3)C=P(c3ccccc3)(c3ccccc3)[C@@H]2C(=O)C)[C@H]1C(=O)C)(c1ccccc1)c1ccccc1.c1(ccccc1)P1(c2ccccc2)=C[P]([Pd]2([P](c3ccccc3)(c3ccccc3)C=P(c3ccccc3)(c3ccccc3)[C@H]2C(=O)C)[C@@H]1C(=O)C)(c1ccccc1)c1ccccc1
Title of publication	Reactivity of Pd(0) Complexes with the Phosphino Ylide [Ph2PCH2PPh2C(H)C(O)Me]. Molecular Structure of [Pd(PPh2CHPPh2C(H)C(O)Me)2]
Authors of publication	Larry R. Falvello; Susana Fernández; Rafael Navarro; Esteban P. Urriolabeitia
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	2957 - 2960
a	16.443 ± 0.003 Å
b	17.7206 ± 0.0017 Å
c	16.871 ± 0.003 Å
α	90°
β	108.236 ± 0.017°
γ	90°
Cell volume	4669 ± 1.4 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0456
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.084
Weighted residual factors for all reflections included in the refinement	0.0884
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
179313 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/10.	4321085.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4321085.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321085.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321085.cif
18432	2011-04-29	../uploads/cif-deposit/cod/cif Adding structures of 4321085 via cif-deposit CGI script.	4321085.cif