Crystallography Open Database

Information card for entry 7244572

Preview

Coordinates	7244572.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H11 N3 O5
Calculated formula	C9 H11 N3 O5
Title of publication	Unique sandwich structure of pyrazinamide-methylmalonic acid cocrystal：ternary phase diagrams, characterization and property evaluation
Authors of publication	Zhang, Jinyan; Liang, Zhihan; Yang, Fei; JI, Shaochang; Lan, Ping; Liao, Ye-Xin
Journal of publication	CrystEngComm
Year of publication	2022
a	9.7596 ± 0.0009 Å
b	6.3491 ± 0.0006 Å
c	18.2303 ± 0.0018 Å
α	90°
β	102.17 ± 0.003°
γ	90°
Cell volume	1104.25 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0974
Residual factor for significantly intense reflections	0.0508
Weighted residual factors for significantly intense reflections	0.1047
Weighted residual factors for all reflections included in the refinement	0.1209
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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