Crystallography Open Database

Information card for entry 7043681

Preview

Coordinates	7043681.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H18 Fe N P
Calculated formula	C23 H18 Fe N P
SMILES	[Fe]12345678([c]9([N]#[C])[cH]1[cH]2[cH]3[cH]49)[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	8.943 ± 0.0002 Å
b	16.7677 ± 0.0004 Å
c	12.9894 ± 0.0003 Å
α	90°
β	108.184 ± 0.0009°
γ	90°
Cell volume	1850.53 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0385
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for significantly intense reflections	0.0718
Weighted residual factors for all reflections included in the refinement	0.0763
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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.	7043681.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.	7043681.cif