Crystallography Open Database

Information card for entry 4083551

Preview

Coordinates	4083551.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ae resting state
Formula	C68 H61 Ir O8 P2
Calculated formula	C68 H61 Ir O8 P2
Title of publication	Iridium Models of Rhodium Intermediates in Hydroformylation Catalysis: Isolation and Molecular Structures of Fluxional ae and ee Isomers
Authors of publication	Abkai, Golnar; Schmidt, Sebastian; Rosendahl, Tobias; Rominger, Frank; Hofmann, Peter
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	12
Pages of publication	3212
a	11.4608 ± 0.0008 Å
b	15.0988 ± 0.0011 Å
c	18.7293 ± 0.0014 Å
α	67.531 ± 0.001°
β	76.095 ± 0.001°
γ	77.868 ± 0.001°
Cell volume	2881.8 ± 0.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0576
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.0775
Weighted residual factors for all reflections included in the refinement	0.0844
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
178724 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/35.	4083551.cif
119242	2014-07-05	cif/ Updating files of 4083551 Original log message: Adding full bibliography for 4083551.cif.	4083551.cif
116003	2014-06-06	cif/ Adding structures of 4083551 via cif-deposit CGI script.	4083551.cif