Crystallography Open Database

Information card for entry 4086955

Preview

Coordinates	4086955.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H104 Ir2 N4 P4
Calculated formula	C56 H104 Ir2 N4 P4
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	10.226 ± 0.004 Å
b	15.478 ± 0.005 Å
c	19.63 ± 0.007 Å
α	90°
β	98.77 ± 0.005°
γ	90°
Cell volume	3070.7 ± 1.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0422
Residual factor for significantly intense reflections	0.0289
Weighted residual factors for significantly intense reflections	0.062
Weighted residual factors for all reflections included in the refinement	0.067
Goodness-of-fit parameter for all reflections included in the refinement	0.987
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4086955.cif
191129	2017-01-31	cif/ Adding structures of 4086954, 4086955, 4086956, 4086957 via cif-deposit CGI script.	4086955.cif