Crystallography Open Database

Information card for entry 2242434

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Structure parameters

Chemical name	Gallic Acid Tris-Caffeine hexahydrate
Formula	C31 H48 N12 O17
Calculated formula	C31 H48 N12 O17
SMILES	Oc1cc(cc(O)c1O)C(=O)O.O=C1N(C(=O)N(c2ncn(c12)C)C)C.O.O=C1N(C(=O)c2n(cnc2N1C)C)C.O=C1N(C(=O)N(c2ncn(c12)C)C)C.O.O.O.O.O
Title of publication	Crystal water as the molecular glue for obtaining different co-crystal ratios: the case of gallic acid tris-caffeine hexahydrate
Authors of publication	Vella-Zarb, L.; Baisch, U.
Journal of publication	Acta Crystallographica Section E
Year of publication	2018
Journal volume	74
Journal issue	4
Pages of publication	559 - 562
a	16.5434 ± 0.0003 Å
b	6.79456 ± 0.00011 Å
c	18.139 ± 0.0004 Å
α	90°
β	110.865 ± 0.002°
γ	90°
Cell volume	1905.21 ± 0.07 Å³
Cell temperature	150.15 K
Ambient diffraction temperature	150.15 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0372
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0812
Weighted residual factors for all reflections included in the refinement	0.0864
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301807 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure.	2242434.cif 2242434.hkl
207157	2018-03-28	cif/ hkl/ Adding structures of 2242434 via cif-deposit CGI script.	2242434.cif 2242434.hkl