Crystallography Open Database

Information card for entry 2108956

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Structure parameters

Formula	C32 H36 N2 O24
Calculated formula	C32 H36 N2 O24
SMILES	C(=O)(c1cc(c(c(c1)O)O)O)O.n1ccncc1.Oc1c(O)cc(C(=O)O)cc1O.O.O.C(=O)(c1cc(c(c(c1)O)O)O)O.C(=O)(c1cc(O)c(O)c(c1)O)O.O.O
Title of publication	π-Hole bonding in a new co-crystal hydrate of gallic acid and pyrazine: static and dynamic charge density analysis
Authors of publication	Pal, Rumpa; Jelsch, Christian; Momma, Koichi; Grabowsky, Simon
Journal of publication	Acta Crystallographica Section B
Year of publication	2022
Journal volume	78
Journal issue	2
a	7.7242 ± 0.0008 Å
b	9.0042 ± 0.0001 Å
c	13.3769 ± 0.0001 Å
α	92.44 ± 0.004°
β	96.223 ± 0.004°
γ	112.469 ± 0.003°
Cell volume	851.09 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0309
Residual factor for significantly intense reflections	0.0227
Weighted residual factors for significantly intense reflections	0.0284
Weighted residual factors for all reflections included in the refinement	0.0292
Goodness-of-fit parameter for all reflections included in the refinement	1.333
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
274056 (current)	2022-03-29	cif/ hkl/ Adding structures of 2108956 via cif-deposit CGI script.	2108956.cif 2108956.hkl