Crystallography Open Database

Information card for entry 7231372

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Coordinates	7231372.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H13 F N4 O3
Calculated formula	C9 H13 F N4 O3
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	5.5932 ± 0.0003 Å
b	6.0945 ± 0.0004 Å
c	16.8563 ± 0.0008 Å
α	97.308 ± 0.004°
β	94.713 ± 0.004°
γ	107.291 ± 0.005°
Cell volume	539.79 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0426
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.1117
Weighted residual factors for all reflections included in the refinement	0.1137
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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