Crystallography Open Database

Information card for entry 7039971

Preview

Coordinates	7039971.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H100 Cl10 Ir2 N4 O2 P4
Calculated formula	C84 H96 Cl10 Ir2 N4 O2 P4
Title of publication	N-Heterocyclic olefins as ancillary ligands in catalysis: a study of their behaviour in transfer hydrogenation reactions.
Authors of publication	Iturmendi, Amaia; García, Nestor; Jaseer, E. A.; Munárriz, Julen; Sanz Miguel, Pablo J.; Polo, Victor; Iglesias, Manuel; Oro, Luis A.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	32
Pages of publication	12835 - 12845
a	13.9013 ± 0.0007 Å
b	17.4906 ± 0.0009 Å
c	20.0339 ± 0.0011 Å
α	93.695 ± 0.001°
β	105.632 ± 0.001°
γ	110.417 ± 0.001°
Cell volume	4327.9 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0714
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for significantly intense reflections	0.1525
Weighted residual factors for all reflections included in the refinement	0.1628
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
186431 (current)	2016-09-10	cif/ Updating files of 7039971 Original log message: Adding full bibliography for 7039971.cif.	7039971.cif
184574	2016-07-21	cif/ Adding structures of 7039971 via cif-deposit CGI script.	7039971.cif