Crystallography Open Database

Information card for entry 4106715

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Structure parameters

Formula	C65 H104 F15 N9 O4 S4
Calculated formula	C65 H104 F15 N9 O4 S4
Title of publication	Structure-Activity Relationships in Tripodal Transmembrane Anion Transporters: The Effect of Fluorination
Authors of publication	Nathalie Busschaert; Marco Wenzel; Mark E. Light; Paulina Iglesias-Hernández; Ricardo Pérez-Tomás; Philip A. Gale
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	14136 - 14148
a	22.5108 ± 0.0002 Å
b	12.6543 ± 0.0002 Å
c	27.685 ± 0.0004 Å
α	90°
β	103.915 ± 0.001°
γ	90°
Cell volume	7654.87 ± 0.18 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.097
Residual factor for significantly intense reflections	0.0782
Weighted residual factors for significantly intense reflections	0.1888
Weighted residual factors for all reflections included in the refinement	0.2084
Goodness-of-fit parameter for all reflections included in the refinement	1.171
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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