Crystallography Open Database

Information card for entry 4106716

Preview

Coordinates	4106716.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C87 H106 F36 N16 O11 S2
Calculated formula	C87 H106 F36 N16 O11 S2
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	31.8754 ± 0.0002 Å
b	17.8361 ± 0.0001 Å
c	19.9633 ± 0.0001 Å
α	90°
β	117.654 ± 0.0004°
γ	90°
Cell volume	10053.3 ± 0.11 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 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	0.0744
Residual factor for significantly intense reflections	0.0646
Weighted residual factors for significantly intense reflections	0.1636
Weighted residual factors for all reflections included in the refinement	0.174
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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