Crystallography Open Database

Information card for entry 7243579

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Coordinates	7243579.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H38 N O7.5 S2
Calculated formula	C31 H38 N O7.5 S2
Title of publication	Desolvation induced crystal jumping: reversible hydration and dehydration of a spironolactone–saccharin cocrystal with water as the jumping-mate
Authors of publication	Chen, Yifu; Jing, Bo; Chang, Zewei; Gong, Junbo
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	39
Pages of publication	6838 - 6842
a	25.2663 ± 0.0009 Å
b	6.3994 ± 0.0002 Å
c	22.1324 ± 0.0008 Å
α	90°
β	120.785 ± 0.001°
γ	90°
Cell volume	3074.33 ± 0.19 Å³
Cell temperature	298 ± 1 K
Ambient diffraction temperature	298 ± 1 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0396
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.1137
Weighted residual factors for all reflections included in the refinement	0.114
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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