Crystallography Open Database

Information card for entry 7249175

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Coordinates	7249175.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Fluoxetine sulfate
Formula	C34 H38 F6 N2 O6 S
Calculated formula	C34 H38 F6 N2 O6 S
Title of publication	Spontaneous resolution of RS-fluoxetine through tetrafluoroborate conglomerate salt and racemic kryptoracemate formation via the sulfate ion
Authors of publication	Carvalho, Paulo S.; Diniz, Luan F.; Fernandes, Christian
Journal of publication	CrystEngComm
Year of publication	2024
Journal volume	26
Journal issue	36
Pages of publication	4975 - 4984
a	37.617 ± 0.003 Å
b	10.063 ± 0.0007 Å
c	10.2534 ± 0.0007 Å
α	90°
β	105.192 ± 0.003°
γ	90°
Cell volume	3745.7 ± 0.5 Å³
Cell temperature	298 ± 0.2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	6
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1179
Residual factor for significantly intense reflections	0.0828
Weighted residual factors for significantly intense reflections	0.2323
Weighted residual factors for all reflections included in the refinement	0.267
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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