Crystallography Open Database

Information card for entry 7024387

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Structure parameters

Formula	C14 H8 Br F6 P
Calculated formula	C14 H8 Br F6 P
SMILES	P(c1ccc2c3c(ccc(c13)Br)CC2)(C(F)(F)F)C(F)(F)F
Title of publication	Syntheses and characterization of bis(trifluoromethyl)phosphino naphthalenes and acenaphthenes.
Authors of publication	Wawrzyniak, Piotr; Slawin, Alexandra M. Z.; Woollins, J. Derek; Kilian, Petr
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	1
Pages of publication	85 - 92
a	7.097 ± 0.005 Å
b	9.591 ± 0.007 Å
c	20.681 ± 0.01 Å
α	90°
β	94.92 ± 0.012°
γ	90°
Cell volume	1402.5 ± 1.6 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1499
Residual factor for significantly intense reflections	0.1457
Weighted residual factors for significantly intense reflections	0.3501
Weighted residual factors for all reflections included in the refinement	0.3526
Goodness-of-fit parameter for all reflections included in the refinement	1.159
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
301848 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure.	7024387.cif
179948	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/43.	7024387.cif
92465	2014-01-12	cif/ Adding structures of 7024387, 7024388, 7024389, 7024390 via cif-deposit CGI script.	7024387.cif