Crystallography Open Database

Information card for entry 7233368

Preview

Coordinates	7233368.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	theobromine di(4-hydroxybenzoic acid) monohydrate
Formula	C21 H22 N4 O9
Calculated formula	C21 H22 N4 O9
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	7.0166 ± 0.0002 Å
b	12.4761 ± 0.0004 Å
c	24.645 ± 0.0008 Å
α	99.639 ± 0.003°
β	91.74 ± 0.003°
γ	99.464 ± 0.003°
Cell volume	2094.29 ± 0.12 Å³
Cell temperature	130 ± 0.1 K
Ambient diffraction temperature	130 ± 0.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0525
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.1325
Weighted residual factors for all reflections included in the refinement	0.1388
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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.	7233368.cif
217483	2019-08-10	cif/ Adding structures of 7233366, 7233367, 7233368 via cif-deposit CGI script.	7233368.cif