Crystallography Open Database

Information card for entry 7043674

Preview

Coordinates	7043674.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H21 B Fe N3 P
Calculated formula	C22 H21 B Fe N3 P
SMILES	[Fe]12345678([c]9(N=N#N)[cH]1[cH]2[cH]3[cH]49)[c]1([P]([BH3])(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	9.9966 ± 0.0002 Å
b	15.9714 ± 0.0004 Å
c	12.5443 ± 0.0003 Å
α	90°
β	92.8551 ± 0.0008°
γ	90°
Cell volume	2000.33 ± 0.08 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0379
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0963
Weighted residual factors for all reflections included in the refinement	0.0996
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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.	7043674.cif