Crystallography Open Database

Information card for entry 4021937

4021936 << 4021937 >> 4021938

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Structure parameters

Formula	C17 H13 F3 N2
Calculated formula	C17 H13 F3 N2
SMILES	c1(cc(c2ccccc2Cc2ccccc2)[nH]n1)C(F)(F)F
Title of publication	The Structure of Pyrazoles in the Solid State: A Combined CPMAS, NMR, and Crystallographic Study
Authors of publication	Rosa M. Claramunt; Pilar Cornago; Verónica Torres; Elena Pinilla; M. Rosario Torres; André Samat; Vladimir Lokshin; Magali Valés; José Elguero
Journal of publication	Journal of Organic Chemistry
Year of publication	2006
Journal volume	71
Pages of publication	6881 - 6891
a	12.1905 ± 0.0012 Å
b	5.1933 ± 0.0005 Å
c	23.579 ± 0.002 Å
α	90°
β	103.88 ± 0.002°
γ	90°
Cell volume	1449.2 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0815
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1102
Weighted residual factors for all reflections included in the refinement	0.124
Goodness-of-fit parameter for all reflections included in the refinement	0.93
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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