Crystallography Open Database

Information card for entry 4106708

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Structure parameters

Formula	C27 H30 F3 N7 O3
Calculated formula	C27 H30 F3 N7 O3
SMILES	O=C(NCCN(CCNC(=O)Nc1ccc(F)cc1)CCNC(=O)Nc1ccc(F)cc1)Nc1ccc(F)cc1
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	9.4003 ± 0.0003 Å
b	12.4017 ± 0.0003 Å
c	12.7967 ± 0.0004 Å
α	85.417 ± 0.002°
β	70.634 ± 0.002°
γ	72.182 ± 0.002°
Cell volume	1339.53 ± 0.07 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0662
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.0978
Weighted residual factors for all reflections included in the refinement	0.1065
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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