Crystallography Open Database

Information card for entry 7047746

Preview

Coordinates	7047746.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H70 Ir2 O2 P4
Calculated formula	C42 H70 Ir2 O2 P4
Title of publication	H<sub>2</sub> addition to (<sup>Me4</sup>PCP)Ir(CO): studies of the isomerization mechanism.
Authors of publication	Lekich, Travis T.; Gary, J. Brannon; Bellows, Sarina M.; Cundari, Thomas R.; Guard, Louise M.; Heinekey, D. Michael
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	45
Pages of publication	16119 - 16125
a	11.2062 ± 0.0007 Å
b	14.0106 ± 0.0008 Å
c	28.6995 ± 0.0018 Å
α	90°
β	98.215 ± 0.003°
γ	90°
Cell volume	4459.7 ± 0.5 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0482
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0719
Weighted residual factors for all reflections included in the refinement	0.0751
Goodness-of-fit parameter for all reflections included in the refinement	0.98
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
229959 (current)	2019-11-17	cif/ Updating files of 7047742, 7047743, 7047744, 7047745, 7047746 Original log message: Adding full bibliography for 7047742--7047746.cif.	7047746.cif
211433	2018-10-13	cif/ Adding structures of 7047742, 7047743, 7047744, 7047745, 7047746 via cif-deposit CGI script.	7047746.cif