Crystallography Open Database

Information card for entry 4086259

Preview

Coordinates	4086259.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H69 B Cl3 Ir P2
Calculated formula	C57 H69 B Cl3 Ir P2
SMILES	[c]12([c]3([c]4([c]5([c]1(C)[Ir]12345(CC(C[P]1(C(C)C)C(C)C)[P+](C)(c1ccccc1)c1ccccc1)Cl)C)C)C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.ClCCl
Title of publication	κ3(P,C,C)-Allylphosphane Iridium(III) and Rhodium(III) Complexes: Preparation and Reactivity toward Nucleophilic Reagents
Authors of publication	Sánchez-Sordo, Irene; Salinas, Sara Mart\?ínez de; D\?íez, Josefina; Lastra, Elena; Gamasa, M. Pilar
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	18
Pages of publication	4581
a	13.7203 ± 0.0017 Å
b	14.27 ± 0.0017 Å
c	15.711 ± 0.0019 Å
α	97.749 ± 0.002°
β	99.17 ± 0.002°
γ	111.495 ± 0.002°
Cell volume	2762.3 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0538
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.118
Weighted residual factors for all reflections included in the refinement	0.123
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
160429 (current)	2015-10-06	cif/ Adding structures of 4086259, 4086260, 4086261 via cif-deposit CGI script.	4086259.cif