Crystallography Open Database

Information card for entry 4517690

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Structure parameters

Formula	C58 H51 B F24 Ir O0.5 P2
Calculated formula	C58 H51 B F24 Ir O0.5 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	12.17636 ± 0.00016 Å
b	38.6268 ± 0.0005 Å
c	12.77708 ± 0.00018 Å
α	90°
β	100.256 ± 0.0013°
γ	90°
Cell volume	5913.47 ± 0.14 Å³
Cell temperature	100.4 ± 0.8 K
Ambient diffraction temperature	100.4 ± 0.8 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0391
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0689
Weighted residual factors for all reflections included in the refinement	0.07
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	4517690.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.	4517690.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.	4517690.cif