Crystallography Open Database

Information card for entry 4517699

Preview

Coordinates	4517699.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H49 Ir P2 Si
Calculated formula	C42 H49 Ir P2 Si
SMILES	[IrH4]([Si](CC)(CC)CC)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Selectivity and Mechanism of Iridium-Catalyzed Cyclohexyl Methyl Ether Cleavage
Authors of publication	Fast, Caleb D.; Jones, Caleb A. H.; Schley, Nathan D.
Journal of publication	ACS Catalysis
Year of publication	2020
Pages of publication	6450 - 6456
a	11.88006 ± 0.00007 Å
b	21.74657 ± 0.00012 Å
c	14.12314 ± 0.00009 Å
α	90°
β	97.1277 ± 0.0006°
γ	90°
Cell volume	3620.52 ± 0.04 Å³
Cell temperature	99.97 ± 0.1 K
Ambient diffraction temperature	99.97 ± 0.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0195
Residual factor for significantly intense reflections	0.0188
Weighted residual factors for significantly intense reflections	0.0462
Weighted residual factors for all reflections included in the refinement	0.0465
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
257047 (current)	2020-10-04	cif/ Updating files of 4517689, 4517690, 4517691, 4517692, 4517693, 4517694, 4517695, 4517696, 4517697, 4517698, 4517699, 4517700, 4517701, 4517702 Original log message: Adding full bibliography for 4517689--4517702.cif.	4517699.cif
252353	2020-05-27	cif/ Adding structures of 4517689, 4517690, 4517691, 4517692, 4517693, 4517694, 4517695, 4517696, 4517697, 4517698, 4517699, 4517700, 4517701, 4517702 via cif-deposit CGI script.	4517699.cif