Crystallography Open Database

Information card for entry 2312485

Preview

Coordinates	2312485.cif
Original IUCr paper	HTML

Structure parameters

Common name	Caffeine–citric acid (1/1)
Chemical name	1,3,7-Trimethyl-2,3,6,7-tetrahydro-1<i>H</i>-purine-2,6-dione–2-hydroxypropane-1,2,3-tricarboxylic acid
Formula	C14 H18 N4 O9
Calculated formula	C14 H18 N4 O9
Title of publication	Relationship between synthesis method-crystal structure-melting properties in cocrystals: the case of caffeine-citric acid.
Authors of publication	Guerain, Mathieu; Chevreau, Hubert; Guinet, Yannick; Paccou, Laurent; Elkaïm, Erik; Hédoux, Alain
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2024
Journal volume	80
Journal issue	6
a	14.6803 ± 0.0003 Å
b	8.8743 ± 0.0002 Å
c	6.9537 ± 0.0007 Å
α	106.922 ± 0.0001°
β	96.304 ± 0.001°
γ	97.55 ± 0.01°
Cell volume	848.64 ± 0.09 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 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	0.145
Residual factor for significantly intense reflections	0.1266
Weighted residual factors for all reflections	0.1366
Weighted residual factors for significantly intense reflections	0.1318
Goodness-of-fit parameter for all reflections	5.3094
Method of determination	powder diffraction
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.7289 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
291771 (current)	2024-05-08	cif/ Adding structures of 2312485 via cif-deposit CGI script.	2312485.cif