Crystallography Open Database

Information card for entry 4120375

4120374 << 4120375 >> 4120376

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Structure parameters

Formula	C67 H54 F24 N6 O4 P4
Calculated formula	C67 H54 F24 N6 O4 P4
Title of publication	Ex2Box: Interdependent Modes of Binding in a Two-Nanometer-Long Synthetic Receptor
Authors of publication	Michal Juríček; Jonathan C. Barnes; Edward J. Dale; Wei-Guang Liu; Nathan L. Strutt; Carson J. Bruns; Nicolaas A. Vermeulen; Kala C. Ghooray; Amy A. Sarjeant; Charlotte L. Stern; Youssry Y. Botros; William A. Goddard; J. Fraser Stoddart
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	12736 - 12746
a	14.4428 ± 0.0006 Å
b	38.4816 ± 0.0014 Å
c	12.1196 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	6735.9 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.99 K
Number of distinct elements	6
Space group number	64
Hermann-Mauguin space group symbol	C m c a
Hall space group symbol	-C 2ac 2
Residual factor for all reflections	0.098
Residual factor for significantly intense reflections	0.0791
Weighted residual factors for significantly intense reflections	0.2195
Weighted residual factors for all reflections included in the refinement	0.2394
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

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