Crystallography Open Database

Information card for entry 7053987

Preview

Coordinates	7053987.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39.5 H43 Cl5 Fe N2 O0.5 P Pd
Calculated formula	C37 H33 Cl4 Fe N2 P Pd
SMILES	[Pd]1([P]([c]23[Fe]456789%10([c]2([cH]4[cH]5[cH]36)CN2C=1N(C=C2)Cc1c(cc(cc1C)C)C)[cH]1[cH]7[cH]8[cH]9[cH]%101)(c1ccccc1)c1ccccc1)(Cl)Cl.C(Cl)Cl
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	31.0431 ± 0.001 Å
b	9.7619 ± 0.0003 Å
c	12.6606 ± 0.0004 Å
α	90°
β	95.076 ± 0.002°
γ	90°
Cell volume	3821.6 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0326
Residual factor for significantly intense reflections	0.0286
Weighted residual factors for significantly intense reflections	0.0732
Weighted residual factors for all reflections included in the refinement	0.0749
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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.	7053987.cif
105675	2014-03-12	cif/ Adding structures of 7053985, 7053986, 7053987, 7053988, 7053989 via cif-deposit CGI script.	7053987.cif