Crystallography Open Database

Information card for entry 7217867

Preview

Coordinates	7217867.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H16 N4 O7
Calculated formula	C12 H16 N4 O7
Title of publication	Solution cocrystallization, an effective tool to explore the variety of cocrystal systems: caffeine/dicarboxylic acid cocrystals
Authors of publication	Leyssens, T.; Tumanova, N.; Robeyns, K.; Candoni, N.; Veesler, S.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	41
Pages of publication	9603
a	9.139 ± 0.0011 Å
b	9.306 ± 0.001 Å
c	9.7714 ± 0.0012 Å
α	85.131 ± 0.01°
β	65.297 ± 0.013°
γ	71.185 ± 0.011°
Cell volume	713.44 ± 0.17 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0609
Residual factor for significantly intense reflections	0.058
Weighted residual factors for significantly intense reflections	0.1558
Weighted residual factors for all reflections included in the refinement	0.1595
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7217867.html