Crystallography Open Database

Information card for entry 4517677

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Structure parameters

Formula	C22 H20 O
Calculated formula	C22 H20 O
SMILES	O(c1ccc([C@]2([C@@H](c3ccccc3)C2)c2ccccc2)cc1)C
Title of publication	Rhodium-Stabilized Diarylcarbenes Behaving as Donor/Acceptor Carbenes
Authors of publication	Lee, Maizie; Ren, Zhi; Musaev, Djamaladdin G.; Davies, Huw M. L.
Journal of publication	ACS Catalysis
Year of publication	2020
Pages of publication	6240 - 6247
a	11.20707 ± 0.0001 Å
b	5.82419 ± 0.00004 Å
c	12.84587 ± 0.00011 Å
α	90°
β	104.996 ± 0.0009°
γ	90°
Cell volume	809.923 ± 0.012 Å³
Cell temperature	100.3 ± 0.6 K
Ambient diffraction temperature	100.3 ± 0.6 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.022
Residual factor for significantly intense reflections	0.0214
Weighted residual factors for significantly intense reflections	0.0551
Weighted residual factors for all reflections included in the refinement	0.0554
Goodness-of-fit parameter for all reflections included in the refinement	1.0592
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
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.	4517677.cif
257041	2020-10-04	cif/ Updating files of 4517677, 4517678 Original log message: Adding full bibliography for 4517677--4517678.cif.	4517677.cif
252135	2020-05-19	cif/ Adding structures of 4517677 via cif-deposit CGI script.	4517677.cif