Crystallography Open Database

Information card for entry 7128146

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Structure parameters

Formula	C20 H15 F4 P S
Calculated formula	C20 H15 F4 P S
SMILES	S1C(P(c2c1cccc2)(c1ccccc1)(c1ccccc1)C(F)F)(F)F
Title of publication	All-carbon phosphoranes <i>via</i> difluorocarbene trapping.
Authors of publication	Smirnov, Vladimir O.; Volodin, Alexander D.; Korlyukov, Alexander A.; Dilman, Alexander D.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	39
Pages of publication	4823 - 4826
a	9.0837 ± 0.001 Å
b	22.765 ± 0.002 Å
c	9.4866 ± 0.0011 Å
α	90°
β	117.427 ± 0.003°
γ	90°
Cell volume	1741.2 ± 0.3 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0795
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.1043
Weighted residual factors for all reflections included in the refinement	0.1154
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301860 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure.	7128146.cif
265877	2021-06-05	cif/ Updating files of 7128144, 7128145, 7128146 Original log message: Adding full bibliography for 7128144--7128146.cif.	7128146.cif
263954	2021-04-08	cif/ Adding structures of 7128144, 7128145, 7128146 via cif-deposit CGI script.	7128146.cif