Crystallography Open Database

Information card for entry 7217869

Preview

Coordinates	7217869.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H26 N8 O8
Calculated formula	C21 H26 N8 O8
SMILES	n1cn(c2c1N(C(=O)N(C2=O)C)C)C.n1cn(c2c1N(C(=O)N(C2=O)C)C)C.C(=O)(O)/C=C(C)/C(=O)O
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	7.6414 ± 0.0006 Å
b	15.7487 ± 0.0009 Å
c	39.13 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4709 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0857
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1264
Weighted residual factors for all reflections included in the refinement	0.1469
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180509 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/78.	7217869.cif
124693	2014-10-06	cif/ Updating files of 7217867, 7217868, 7217869, 7217870, 7217871, 7217872 Original log message: Adding full bibliography for 7217867--7217872.cif.	7217869.cif
122699	2014-09-02	cif/ Adding structures of 7217867, 7217868, 7217869, 7217870, 7217871, 7217872 via cif-deposit CGI script.	7217869.cif