Crystallography Open Database

Information card for entry 7159520

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Coordinates	7159520.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H5 F3 N2 O2
Calculated formula	C6 H5 F3 N2 O2
Title of publication	Hemiacetal-based dynamic systems: a new mechanistic insight.
Authors of publication	Coufal, Radek; Tošner, Zdeněk; Drahoňovský, Dušan; Vohlídal, Jiří
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	21
Journal issue	34
Pages of publication	6956 - 6968
a	11.754 ± 0.0004 Å
b	13.704 ± 0.0004 Å
c	18.2969 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2947.21 ± 0.15 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0357
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.0701
Weighted residual factors for all reflections included in the refinement	0.0728
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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