Crystallography Open Database

Information card for entry 7233367

Preview

Coordinates	7233367.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	theobromine 3-hydroxybenzoic acid
Formula	C14 H14 N4 O5
Calculated formula	C14 H14 N4 O5
Title of publication	Theobromine cocrystals with monohydroxybenzoic acids ‒ synthesis, X-ray structural analysis, solubility and thermal properties
Authors of publication	Gołdyn, Mateusz; Larowska, Daria; Nowak, Weronika; Bartoszak-Adamska, Elżbieta
Journal of publication	CrystEngComm
Year of publication	2019
Journal volume	21
Journal issue	38
Pages of publication	5721
a	6.4812 ± 0.0002 Å
b	23.7503 ± 0.0007 Å
c	9.3288 ± 0.0003 Å
α	90°
β	101.841 ± 0.003°
γ	90°
Cell volume	1405.43 ± 0.08 Å³
Cell temperature	149.95 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 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	0.043
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0976
Weighted residual factors for all reflections included in the refinement	0.1016
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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

Version history

Revision	Date	Message	Files
223724 (current)	2019-11-07	cif/ Updating files of 7233366, 7233367, 7233368 Original log message: Adding full bibliography for 7233366--7233368.cif.	7233367.cif
217483	2019-08-10	cif/ Adding structures of 7233366, 7233367, 7233368 via cif-deposit CGI script.	7233367.cif