Crystallography Open Database

Information card for entry 7043680

Preview

Coordinates	7043680.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H20 Fe N P
Calculated formula	C22 H20 Fe N P
SMILES	[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)N)[c]1(P(c2ccccc2)c2ccccc2)[cH]5[cH]6[cH]7[cH]81
Title of publication	Synthesis and characterization of 1'-(diphenylphosphino)-1-isocyanoferrocene, an organometallic ligand combining two different soft donor moieties, and its Group 11 metal complexes
Authors of publication	Skoch, Karel; Cisarova, Ivana; Schulz, Jiri; Siemeling, Ulrich; Stepnicka, Petr
Journal of publication	Dalton Trans.
Year of publication	2017
a	8.6644 ± 0.0004 Å
b	10.1933 ± 0.0004 Å
c	10.9689 ± 0.0005 Å
α	103.168 ± 0.0014°
β	102.966 ± 0.0015°
γ	101.417 ± 0.0014°
Cell volume	887.01 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0277
Residual factor for significantly intense reflections	0.0239
Weighted residual factors for significantly intense reflections	0.0581
Weighted residual factors for all reflections included in the refinement	0.0596
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
198797 (current)	2017-07-19	cif/ Adding structures of 7043672, 7043673, 7043674, 7043675, 7043676, 7043677, 7043678, 7043679, 7043680, 7043681, 7043682 via cif-deposit CGI script.	7043680.cif