Crystallography Open Database

Information card for entry 1546816

Preview

Coordinates	1546816.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H74 Cl7 Ir N4 Si2
Calculated formula	C51 H74 Cl7 Ir N4 Si2
SMILES	[IrH2]12(Cl)([Si]3([N](C(C)(C)C)=C(N3C(C)(C)C)c3ccccc3)c3c(cc(cc3C1)C)C)[Si]1([N](C(C)(C)C)=C(N1C(C)(C)C)c1ccccc1)c1c(cc(cc1C2)C)C.ClCCl.ClCCl.ClCCl
Title of publication	Facile cyclometallation of a mesitylsilylene: synthesis and preliminary catalytic activity of iridium(III) and iridium(V) iridasilacyclopentenes
Authors of publication	Cabeza, Javier A.; García-Álvarez, Pablo; González-Álvarez, Laura
Journal of publication	Chemical Communications
Year of publication	2017
Journal volume	53
Journal issue	74
Pages of publication	10275 - 10278
a	10.0773 ± 0.0004 Å
b	13.0942 ± 0.0004 Å
c	22.7288 ± 0.0008 Å
α	83.648 ± 0.003°
β	87.998 ± 0.003°
γ	76.732 ± 0.003°
Cell volume	2901.04 ± 0.18 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0488
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.1089
Weighted residual factors for all reflections included in the refinement	0.1142
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
259813 (current)	2020-12-11	cif/1/54/68/ Updated bibliographic information in entries 1546815-1546817.	1546816.cif
199934	2017-08-25	cif/ Adding structures of 1546815, 1546816, 1546817 via cif-deposit CGI script.	1546816.cif