Crystallography Open Database

Information card for entry 7231373

Preview

Coordinates	7231373.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H19 N5 O4 S2
Calculated formula	C14 H19 N5 O4 S2
Title of publication	Amine‒carboxylate supramolecular synthon in pharmaceutical cocrystals
Authors of publication	Li, Duanxiu; Kong, Minmin; Li, Jiong; Deng, Zongwu; Zhang, Hailu
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	35
Pages of publication	5112
a	11.185 ± 0.0009 Å
b	8.9191 ± 0.0009 Å
c	17.2838 ± 0.0015 Å
α	90°
β	96.393 ± 0.009°
γ	90°
Cell volume	1713.5 ± 0.3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0921
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for significantly intense reflections	0.1151
Weighted residual factors for all reflections included in the refinement	0.1332
Goodness-of-fit parameter for all reflections included in the refinement	0.973
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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