Crystallography Open Database

Information card for entry 7053988

Preview

Coordinates	7053988.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C67.5 H65 Cl4 Fe2 N4 O0.5 P2 Pd2
Calculated formula	C66 H62 Cl4 Fe2 N4 P2 Pd2
SMILES	[Pd]1(Cl)(Cl)[P]([c]23[cH]4[Fe]56789%102([c]3([cH]5[cH]46)CN2C=1N(c1c2cc(c(c1)C)C)C)[cH]1[cH]7[cH]8[cH]9C%101)(c1ccccc1)c1ccccc1
Title of publication	Palladium(ii) complexes with planar chiral ferrocenyl phosphane‒(benz)imidazol-2-ylidene ligands
Authors of publication	Loxq, Pauline; Debono, Nathalie; Gülcemal, Süleyman; Daran, Jean-Claude; Manoury, Eric; Poli, Rinaldo; Çetinkaya, Bekir; Labande, Agnès
Journal of publication	New Journal of Chemistry
Year of publication	2014
Journal volume	38
Journal issue	1
Pages of publication	338
a	11.8749 ± 0.0003 Å
b	15.7967 ± 0.0004 Å
c	16.9843 ± 0.0004 Å
α	90°
β	100.01 ± 0.002°
γ	90°
Cell volume	3137.49 ± 0.14 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	8
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0339
Residual factor for significantly intense reflections	0.0294
Weighted residual factors for significantly intense reflections	0.0702
Weighted residual factors for all reflections included in the refinement	0.0727
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7053988.cif
105675	2014-03-12	cif/ Adding structures of 7053985, 7053986, 7053987, 7053988, 7053989 via cif-deposit CGI script.	7053988.cif