Crystallography Open Database

Information card for entry 7053986

Preview

Coordinates	7053986.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44.5 H48 B Cl F4 Fe N2 O0.5 P S
Calculated formula	C42 H42 B F4 Fe N2 P S
SMILES	[Fe]12345678([c]9(P(=S)(c%10ccccc%10)c%10ccccc%10)[c]1([cH]2[cH]3[cH]49)Cn1c[n+](c2c1cc(c(c2)C)C)Cc1c(cc(cc1C)C)C)[cH]1[cH]8[cH]7[cH]6[cH]51.[B](F)(F)(F)[F-]
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	25.6211 ± 0.0011 Å
b	9.1 ± 0.0004 Å
c	34.974 ± 0.0013 Å
α	90°
β	98.942 ± 0.002°
γ	90°
Cell volume	8055.2 ± 0.6 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	10
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	0.0471
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0988
Weighted residual factors for all reflections included in the refinement	0.1029
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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.	7053986.cif
105675	2014-03-12	cif/ Adding structures of 7053985, 7053986, 7053987, 7053988, 7053989 via cif-deposit CGI script.	7053986.cif