Crystallography Open Database

Information card for entry 8107232

Preview

Coordinates	8107232.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H15 N3 O6
Calculated formula	C14 H15 N3 O6
Title of publication	The crystal structure of the cocrystal 4-hydroxy-3,5-dimethoxybenzoic acid–pyrazine-2-carboxamide(1/1), C14H15N3O6
Authors of publication	Jiang, Cheng-Jun; Xia, Ying-Fan; Xie, Yan-Song
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2022
Journal volume	237
Journal issue	5
Pages of publication	845 - 847
a	30.162 ± 0.0013 Å
b	3.8559 ± 0.0002 Å
c	27.3897 ± 0.0013 Å
α	90°
β	117.61 ± 0.004°
γ	90°
Cell volume	2822.7 ± 0.3 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0351
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0885
Weighted residual factors for all reflections included in the refinement	0.0904
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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