Crystallography Open Database

Information card for entry 4344586

Preview

Coordinates	4344586.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H48 B Ir N4 O5 P2
Calculated formula	C48 H48 B Ir N4 O5 P2
SMILES	[IrH]123([P](c4ccccc4)(c4ccccc4)C[B](n4[n]1ccc4)(n1[n]2ccc1)CC=C)[P](c1ccccc1)(c1ccccc1)C(=C(C3=O)C(=O)OC)C(=O)OC.c1(ccccc1)C
Title of publication	Nucleophilicity and P-C Bond Formation Reactions of a Terminal Phosphanido Iridium Complex.
Authors of publication	Serrano, Ángel L; Casado, Miguel A.; Ciriano, Miguel A.; de Bruin, Bas; López, José A; Tejel, Cristina
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	2
Pages of publication	828 - 839
a	10.6388 ± 0.0014 Å
b	12.1439 ± 0.0016 Å
c	17.158 ± 0.002 Å
α	83.494 ± 0.002°
β	80.166 ± 0.002°
γ	89.682 ± 0.002°
Cell volume	2169.9 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0474
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0785
Weighted residual factors for all reflections included in the refinement	0.0823
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
175516 (current)	2016-02-04	cif/ Adding structures of 4344584, 4344585, 4344586 via cif-deposit CGI script.	4344586.cif