Crystallography Open Database

Information card for entry 2107496

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Structure parameters

Chemical name	bis(phloroglucinol) tris(2,3,5,6- tetramethylpyrazine)
Formula	C36 H48 N6 O6
Calculated formula	C36 H48 N6 O6
SMILES	Oc1cc(O)cc(O)c1.Oc1cc(O)cc(O)c1.n1c(c(nc(c1C)C)C)C.n1c(c(nc(c1C)C)C)C.n1c(c(nc(c1C)C)C)C
Title of publication	Supramolecular hydrogen-bonding patterns of co-crystals containing the active pharmaceutical ingredient (API) phloroglucinol and <i>N</i>-heterocycles
Authors of publication	Cvetkovski, Aleksandar; Bertolasi, Valerio; Ferretti, Valeria
Journal of publication	Acta Crystallographica Section B
Year of publication	2016
Journal volume	72
Journal issue	3
Pages of publication	326 - 334
a	15.6225 ± 0.0004 Å
b	13.501 ± 0.0003 Å
c	17.2314 ± 0.0005 Å
α	90°
β	90.235 ± 0.001°
γ	90°
Cell volume	3634.41 ± 0.16 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1544
Residual factor for significantly intense reflections	0.0708
Weighted residual factors for significantly intense reflections	0.1759
Weighted residual factors for all reflections included in the refinement	0.2264
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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