Crystallography Open Database

Information card for entry 4511901

4511900 << 4511901 >> 4511902

Preview

Coordinates	4511901.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H40 Cl Ir P2
Calculated formula	C32 H40 Cl Ir P2
SMILES	[IrH]12(Cl)[P](C(C)C)(C(C)C)c3cccc4C5c6cccc([P]1(C(C)C)C(C)C)c6C2(c34)c1c5cccc1
Title of publication	Applications of PC(sp3)P Iridium Complexes in Transfer Dehydrogenation of Alkanes
Authors of publication	Bézier, David; Brookhart, Maurice
Journal of publication	ACS Catalysis
Year of publication	2014
Journal volume	4
Journal issue	10
Pages of publication	3411
a	15.2261 ± 0.0005 Å
b	11.1905 ± 0.0004 Å
c	17.3055 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2948.64 ± 0.18 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0163
Residual factor for significantly intense reflections	0.0161
Weighted residual factors for significantly intense reflections	0.0372
Weighted residual factors for all reflections included in the refinement	0.0373
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179666 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/19.	4511901.cif
124621	2014-10-06	cif/ Updating files of 4511901 Original log message: Adding full bibliography for 4511901.cif.	4511901.cif
123208	2014-09-07	cif/ Adding structures of 4511901 via cif-deposit CGI script.	4511901.cif