Crystallography Open Database

Information card for entry 4120379

4120378 << 4120379 >> 4120380

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Structure parameters

Formula	C97 H85.5 F24 N12.5 O4 P4
Calculated formula	C97 H85.5 F24 N12.5 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	10.4059 ± 0.0003 Å
b	11.3697 ± 0.0003 Å
c	21.2021 ± 0.0005 Å
α	81.1853 ± 0.0012°
β	86.2716 ± 0.0013°
γ	64.9951 ± 0.0011°
Cell volume	2246.5 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.03 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	0.1454
Residual factor for significantly intense reflections	0.1051
Weighted residual factors for significantly intense reflections	0.2775
Weighted residual factors for all reflections included in the refinement	0.3111
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

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