Crystallography Open Database

Information card for entry 7043673

Preview

Coordinates	7043673.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H18 Fe N3 P S
Calculated formula	C22 H18 Fe N3 P S
SMILES	[Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)N=N#N)[c]1(P(=S)(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	13.0004 ± 0.0003 Å
b	8.9356 ± 0.0002 Å
c	34.394 ± 0.0008 Å
α	90°
β	98.0205 ± 0.0008°
γ	90°
Cell volume	3956.34 ± 0.16 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0441
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.1009
Weighted residual factors for all reflections included in the refinement	0.1025
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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
204134 (current)	2017-12-10	cif/7/04/ Updating space group information in entries 7040605, 7040972, 7040973, 7040974, 7040975, 7040976, 7040977, 7041052, 7043306, 7043672, 7043673, 7043681, 7043682.	7043673.cif
198797	2017-07-19	cif/ Adding structures of 7043672, 7043673, 7043674, 7043675, 7043676, 7043677, 7043678, 7043679, 7043680, 7043681, 7043682 via cif-deposit CGI script.	7043673.cif