Crystallography Open Database

Information card for entry 7216943

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Structure parameters

Formula	C20 H31 F3 O3 P2 S
Calculated formula	C20 H31 F3 O3 P2 S
SMILES	[P+]12(CCCCP(CCCC1)CCCC2)Cc1ccccc1.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Bridgehead phosphorus chemistry: in–out inversion, intrabridgehead P · · · P bonding, and reactivity
Authors of publication	Alder, Roger W.; Butts, Craig P.; Orpen, A. Guy; Read, David
Journal of publication	Journal of the Chemical Society, Perkin Transactions 2
Year of publication	2001
Journal issue	3
Pages of publication	288
a	12.1709 ± 0.0012 Å
b	21.173 ± 0.003 Å
c	8.651 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2229.3 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0326
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0843
Weighted residual factors for all reflections included in the refinement	0.0855
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7216943.cif
180500	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/69.	7216943.cif
118571	2014-06-30	cif/ Adding structures of 7216942, 7216943, 7216944 via cif-deposit CGI script.	7216943.cif