Crystallography Open Database

Information card for entry 4106714

Preview

Coordinates	4106714.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C94 H152 F6 N16 O6 S7
Calculated formula	C94 H152 F6 N16 O6 S7
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	13.3402 ± 0.0002 Å
b	13.9433 ± 0.0003 Å
c	16.0351 ± 0.0003 Å
α	110.739 ± 0.001°
β	108.838 ± 0.001°
γ	97.067 ± 0.001°
Cell volume	2543.25 ± 0.09 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0789
Residual factor for significantly intense reflections	0.0598
Weighted residual factors for significantly intense reflections	0.1475
Weighted residual factors for all reflections included in the refinement	0.1606
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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