Crystallography Open Database

Information card for entry 2005248

2005247 << 2005248 >> 2005249

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Coordinates	2005248.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1-(3',5'-Bis-trifluoromethyl-phenyl)-8-(4"-methoxy-phenyl)-naphthalene
Formula	C25 H16 F6 O
Calculated formula	C25 H16 F6 O
SMILES	c1(cccc2cccc(c12)c1ccc(cc1)OC)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Title of publication	1-[3,5-Bis(trifluoromethyl)phenyl]-8-(4-methoxyphenyl)naphthalene: a Novel Three-Dimensional Non-Linear Optical Chromophore
Authors of publication	Bahl, A.; Grahn, W.; Jones, P. G.
Journal of publication	Acta Crystallographica Section C
Year of publication	1996
Journal volume	52
Journal issue	8
Pages of publication	2014 - 2017
a	14.817 ± 0.003 Å
b	17.322 ± 0.004 Å
c	16.788 ± 0.003 Å
α	90°
β	107.24 ± 0.02°
γ	90°
Cell volume	4115.2 ± 1.5 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 2 K
Number of distinct elements	4
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	0.0968
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for all reflections	0.1365
Weighted residual factors for significantly intense reflections	0.1027
Goodness-of-fit parameter for all reflections	1.078
Goodness-of-fit parameter for significantly intense reflections	1.076
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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