Crystallography Open Database

Information card for entry 4517694

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Structure parameters

Formula	C25 H44 O2
Calculated formula	C25 H44 O2
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	42.4084 ± 0.0004 Å
b	13.6051 ± 0.0001 Å
c	7.6568 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	4417.75 ± 0.08 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	3
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0361
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0857
Weighted residual factors for all reflections included in the refinement	0.0871
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4517694.cif
257047	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.	4517694.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.	4517694.cif