Crystallography Open Database

Information card for entry 4029557

Preview

Coordinates	4029557.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H12 F15 N O
Calculated formula	C15 H12 F15 N O
Title of publication	Pentakis(trifluoromethyl)phenyl, a sterically crowded and electron-withdrawing group: synthesis and acidity of pentakis(trifluoromethyl)benzene, -toluene, -phenol, and -aniline.
Authors of publication	Kütt, Agnes; Movchun, Valeria; Rodima, Toomas; Dansauer, Timo; Rusanov, Eduard B.; Leito, Ivo; Kaljurand, Ivari; Koppel, Juta; Pihl, Viljar; Koppel, Ivar; Ovsjannikov, Gea; Toom, Lauri; Mishima, Masaaki; Medebielle, Maurice; Lork, Enno; Röschenthaler, Gerd-Volker; Koppel, Ilmar A.; Kolomeitsev, Alexander A.
Journal of publication	The Journal of organic chemistry
Year of publication	2008
Journal volume	73
Journal issue	7
Pages of publication	2607 - 2620
a	19.476 ± 0.006 Å
b	19.736 ± 0.003 Å
c	9.657 ± 0.002 Å
α	90°
β	92.12 ± 0.02°
γ	90°
Cell volume	3709.4 ± 1.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1197
Residual factor for significantly intense reflections	0.0806
Weighted residual factors for significantly intense reflections	0.1996
Weighted residual factors for all reflections included in the refinement	0.2241
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178474 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/95.	4029557.cif
115475	2014-06-03	cif/ Adding structures of 4029557 via cif-deposit CGI script.	4029557.cif