Crystallography Open Database

Information card for entry 7047744

Preview

Coordinates	7047744.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H21 Ir O P2
Calculated formula	C13 H21 Ir O P2
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	10.0756 ± 0.0012 Å
b	12.0992 ± 0.0017 Å
c	25.28 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3081.8 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0727
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0571
Weighted residual factors for all reflections included in the refinement	0.0721
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation probe	x-ray
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.	7047744.cif
211433	2018-10-13	cif/ Adding structures of 7047742, 7047743, 7047744, 7047745, 7047746 via cif-deposit CGI script.	7047744.cif