Crystallography Open Database

Information card for entry 7039918

Preview

Coordinates	7039918.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H43 Cu I O4 P3 Si
Calculated formula	C46 H43 Cu I O4 P3 Si
SMILES	[Cu]12(I)[P](O[Si](O[P]1(c1ccccc1)c1ccccc1)(O[P]2(c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.O1CCCC1
Title of publication	Complexes of the tripodal phosphine ligands PhSi(XPPh2)3 (X = CH2, O): synthesis, structure and catalytic activity in the hydroboration of CO2.
Authors of publication	Aloisi, Alicia; Berthet, Jean-Claude; Genre, Caroline; Thuéry, Pierre; Cantat, Thibault
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	37
Pages of publication	14774 - 14788
a	19.0061 ± 0.0003 Å
b	21.5469 ± 0.0005 Å
c	21.4927 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	8801.7 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
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	0.0487
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.0927
Weighted residual factors for all reflections included in the refinement	0.0977
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
187137 (current)	2016-10-08	cif/ Updating files of 7039913, 7039914, 7039915, 7039916, 7039917, 7039918, 7039919, 7039920 Original log message: Adding full bibliography for 7039913--7039920.cif.	7039918.cif
184493	2016-07-16	cif/ Adding structures of 7039913, 7039914, 7039915, 7039916, 7039917, 7039918, 7039919, 7039920 via cif-deposit CGI script.	7039918.cif