Crystallography Open Database

Information card for entry 4086957

Preview

Coordinates	4086957.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H55 Ir N2 P2
Calculated formula	C32 H55 Ir N2 P2
SMILES	[IrH2]1([P](C(C)C)(C(C)C)C(C)C)([P](C(C)C)(C(C)C)C(C)C)=C2N(C)c3c(N2c2c1cccc2)cccc3
Title of publication	Formation of Dinuclear Iridium Complexes by NHC-Supported C‒H Bond Activation
Authors of publication	Esteruelas, Miguel A.; López, Ana M.; Oñate, Enrique; San-Torcuato, Ainhoa; Tsai, Jui-Yi; Xia, Chuanjun
Journal of publication	Organometallics
Year of publication	2017
Journal volume	36
Journal issue	3
Pages of publication	699
a	9.2313 ± 0.0011 Å
b	10.1833 ± 0.0012 Å
c	18.029 ± 0.002 Å
α	99.495 ± 0.002°
β	93.844 ± 0.002°
γ	100.595 ± 0.002°
Cell volume	1634.8 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.036
Residual factor for significantly intense reflections	0.0285
Weighted residual factors for significantly intense reflections	0.0645
Weighted residual factors for all reflections included in the refinement	0.0673
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
193619 (current)	2017-03-04	cif/ Updating files of 4086954, 4086955, 4086956, 4086957 Original log message: Adding full bibliography for 4086954--4086957.cif.	4086957.cif
191129	2017-01-31	cif/ Adding structures of 4086954, 4086955, 4086956, 4086957 via cif-deposit CGI script.	4086957.cif