Crystallography Open Database

Information card for entry 4106712

Preview

Coordinates	4106712.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H66 Cl F3 N8 S3
Calculated formula	C43 H66 Cl F3 N8 S3
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	15.5466 ± 0.0002 Å
b	12.5639 ± 0.0002 Å
c	24.0788 ± 0.0004 Å
α	90°
β	98.139 ± 0.001°
γ	90°
Cell volume	4655.84 ± 0.12 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0936
Residual factor for significantly intense reflections	0.0734
Weighted residual factors for significantly intense reflections	0.1795
Weighted residual factors for all reflections included in the refinement	0.1986
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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