Crystallography Open Database

Information card for entry 4517678

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Structure parameters

Formula	C21 H18
Calculated formula	C21 H18
SMILES	C1([C@H](C1)c1ccccc1)(c1ccccc1)c1ccccc1
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	5.76988 ± 0.00007 Å
b	11.91662 ± 0.00014 Å
c	21.9056 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1506.17 ± 0.03 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	2
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0272
Residual factor for significantly intense reflections	0.0267
Weighted residual factors for significantly intense reflections	0.0665
Weighted residual factors for all reflections included in the refinement	0.0667
Goodness-of-fit parameter for all reflections included in the refinement	1.0842
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.	4517678.cif
257041	2020-10-04	cif/ Updating files of 4517677, 4517678 Original log message: Adding full bibliography for 4517677--4517678.cif.	4517678.cif
252136	2020-05-19	cif/ Adding structures of 4517678 via cif-deposit CGI script.	4517678.cif