Crystallography Open Database

Information card for entry 7235071

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Coordinates	7235071.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 F3 N3 O4
Calculated formula	C18 H18 F3 N3 O4
Title of publication	Specific features of supramolecular organisation and hydrogen bonding in proline cocrystals: a case study of fenamates and diclofenac
Authors of publication	Surov, Artem O.; Voronin, Alexander P.; Vener, Mikhail V.; Churakov, Andrei V.; Perlovich, German L.
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	43
Pages of publication	6970
a	11.8073 ± 0.0017 Å
b	5.8122 ± 0.0008 Å
c	13.3488 ± 0.0019 Å
α	90°
β	97.844 ± 0.002°
γ	90°
Cell volume	907.5 ± 0.2 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0568
Residual factor for significantly intense reflections	0.0514
Weighted residual factors for significantly intense reflections	0.1364
Weighted residual factors for all reflections included in the refinement	0.1409
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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