Crystallography Open Database

Information card for entry 7235242

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Coordinates	7235242.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	theobromine-3,4-dihydroxybenzoic acid
Formula	C14 H14 N4 O6
Calculated formula	C14 H14 N4 O6
Title of publication	Synthon hierarchy in theobromine cocrystals with hydroxybenzoic acids as coformers
Authors of publication	Gołdyn, Mateusz; Larowska, Daria; Nowak, Weronika; Bartoszak-Adamska, Elżbieta
Journal of publication	CrystEngComm
Year of publication	2019
a	26.7527 ± 0.0005 Å
b	14.212 ± 0.0002 Å
c	7.2608 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2760.62 ± 0.1 Å³
Cell temperature	130.9 ± 0.8 K
Ambient diffraction temperature	130.9 ± 0.8 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0594
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.1441
Weighted residual factors for all reflections included in the refinement	0.1478
Goodness-of-fit parameter for all reflections included in the refinement	1.094
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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