Crystallography Open Database

Information card for entry 4304879

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Structure parameters

Formula	C28 H19 B F15 P
Calculated formula	C28 H19 B F15 P
SMILES	[PH]([B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(C1CCCC1)C1CCCC1
Title of publication	Thermal Rearrangement of Phosphine-B(C6F5)3 Adducts
Authors of publication	Gregory C. Welch; Thorsten Holtrichter-Roessmann; Douglas W. Stephan
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	1904 - 1906
a	9.8263 ± 0.0011 Å
b	12.5957 ± 0.0014 Å
c	22.117 ± 0.002 Å
α	90°
β	96.362 ± 0.001°
γ	90°
Cell volume	2720.5 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0563
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.1019
Weighted residual factors for all reflections included in the refinement	0.1122
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
301836 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure.	4304879.cif
179086	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/48.	4304879.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4304879.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4304879.cif
1163	2010-05-11	cif/4/: committing data from the Inorg-Chem-2008_01-12/ deposition.	4304879.cif