Crystallography Open Database

Information card for entry 7216944

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Structure parameters

Formula	C18 H29 F6 P3
Calculated formula	C18 H29 F6 P3
SMILES	[P+]12(CCCP(CCCC1)CCCC2)Cc1ccccc1.[P](F)(F)(F)(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	9.0947 ± 0.0003 Å
b	18.9759 ± 0.0007 Å
c	12.0451 ± 0.0005 Å
α	90°
β	91.296 ± 0.001°
γ	90°
Cell volume	2078.21 ± 0.13 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0339
Residual factor for significantly intense reflections	0.0327
Weighted residual factors for all reflections	0.0865
Weighted residual factors for significantly intense reflections	0.0851
Goodness-of-fit parameter for all reflections	1.054
Goodness-of-fit parameter for significantly intense reflections	1.05
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.	7216944.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.	7216944.cif
118571	2014-06-30	cif/ Adding structures of 7216942, 7216943, 7216944 via cif-deposit CGI script.	7216944.cif