Crystallography Open Database

Information card for entry 4120374

4120373 << 4120374 >> 4120375

Preview

Coordinates	4120374.cif
Structure factors	4120374.hkl
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C104 H84 F24 N8 P4
Calculated formula	C104 H84 F24 N8 P4
SMILES	c1[n+]2ccc(c1)c1ccc(cc1)c1ccc(cc1)c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1cc[n+](cc1)Cc1ccc(cc1)C2.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC.N#CC.c1cc2cc3c(cc4ccccc4c3)cc2cc1.c1cc2cc3c(cc4ccccc4c3)cc2cc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC.N#CC
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	10.4796 ± 0.0003 Å
b	11.3841 ± 0.0003 Å
c	21.5563 ± 0.0006 Å
α	80.426 ± 0.002°
β	86.4069 ± 0.0017°
γ	63.3018 ± 0.0016°
Cell volume	2265.29 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.95 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	0.0636
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for significantly intense reflections	0.1526
Weighted residual factors for all reflections included in the refinement	0.1608
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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