Crystallography Open Database

Information card for entry 4517700

Preview

Coordinates	4517700.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H23 F36 Ir P2
Calculated formula	C48 H23 F36 Ir P2
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	12.3828 ± 0.0003 Å
b	15.2107 ± 0.0005 Å
c	16.6665 ± 0.0005 Å
α	64.281 ± 0.003°
β	83.752 ± 0.002°
γ	70.114 ± 0.003°
Cell volume	2656.74 ± 0.16 Å³
Cell temperature	100.1 ± 0.6 K
Ambient diffraction temperature	100.1 ± 0.6 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	0.0605
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.1008
Weighted residual factors for all reflections included in the refinement	0.1119
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	4517700.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.	4517700.cif