Crystallography Open Database

Information card for entry 8105417

Preview

Coordinates	8105417.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H7 F3 N2 O2
Calculated formula	C7 H7 F3 N2 O2
Title of publication	Crystal structure of ethyl 3-(trifluoromethyl)-1H-pyrazole-4-carboxylate, C7H7F3N2O2
Authors of publication	Jaćimović, Željko. K.; Novaković, Sladjana B.; Bogdanović, Goran A.; Kosović, Milica; Libowitzky, Eugen; Giester, Gerald
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2020
Journal volume	235
Journal issue	5
Pages of publication	1189 - 1190
a	6.8088 ± 0.0008 Å
b	6.7699 ± 0.0009 Å
c	9.9351 ± 0.0012 Å
α	90°
β	105.416 ± 0.003°
γ	90°
Cell volume	441.48 ± 0.09 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0499
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.1115
Weighted residual factors for all reflections included in the refinement	0.1192
Goodness-of-fit parameter for all reflections included in the refinement	1.095
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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