Crystallography Open Database

Information card for entry 7217140

Preview

Coordinates	7217140.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H20 F2 N8 O11 S2
Calculated formula	C16 H20 F2 N8 O11 S2
Title of publication	2 : 1 5-Fluorocytosine‒acesulfame CAB cocrystal and 1 : 1 5-fluorocytosine‒acesulfame salt hydrate with enhanced stability against hydration
Authors of publication	Wang, Lin; Wen, Xiaonan; Li, Ping; Wang, Jianming; Yang, Ping; Zhang, Hailu; Deng, Zongwu
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	36
Pages of publication	8537
a	26.3596 ± 0.0011 Å
b	5.8523 ± 0.0003 Å
c	32.3137 ± 0.0011 Å
α	90°
β	105.987 ± 0.004°
γ	90°
Cell volume	4792.1 ± 0.4 Å³
Cell temperature	240 ± 0.1 K
Ambient diffraction temperature	240 ± 0.1 K
Number of distinct elements	6
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	0.0672
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.0978
Weighted residual factors for all reflections included in the refinement	0.1066
Goodness-of-fit parameter for all reflections included in the refinement	1.01
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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