Crystallography Open Database

Information card for entry 1505729

Preview

Coordinates	1505729.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H9 F3
Calculated formula	C15 H9 F0.96
SMILES	c1cc(cc2c3ccccc3ccc12)C(F)(F)F
Title of publication	CF3 rotation in 3-(trifluoromethyl)phenanthrene. X-ray diffraction and ab initio electronic structure calculations.
Authors of publication	Wang, Xianlong; Mallory, Frank B.; Mallory, Clelia W.; Beckmann, Peter A.; Rheingold, Arnold L.; Francl, Michelle M.
Journal of publication	The journal of physical chemistry. A
Year of publication	2006
Journal volume	110
Journal issue	11
Pages of publication	3954 - 3960
a	11.1557 ± 0.0008 Å
b	12.5428 ± 0.0009 Å
c	8.0282 ± 0.0006 Å
α	90°
β	97.45 ± 0.001°
γ	90°
Cell volume	1113.85 ± 0.14 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	3
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	0.0492
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.1181
Weighted residual factors for all reflections included in the refinement	0.1249
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1505729.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505729.cif
47685	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505729 via cif-deposit CGI script.	1505729.cif