Crystallography Open Database

Information card for entry 4113276

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Structure parameters

Formula	C80 H84 F8 N4 O4 S24
Calculated formula	C80 H84 F8 N4 O4 S24
SMILES	[nH]1c2C(c3[nH]c(C(c4[nH]c(C(c5[nH]c(C(c1c1c2SC(S1)=C1SC(=C(S1)SCCC)SCCC)(C)C)c1c5SC(=C2SC(=C(S2)SCCC)SCCC)S1)(C)C)c1c4SC(S1)=C1SC(=C(S1)SCCC)SCCC)(C)C)c1c3SC(S1)=C1SC(=C(S1)SCCC)SCCC)(C)C.FC1=C(F)C(=O)C(=C(F)C1=O)F.FC1=C(F)C(=O)C(=C(F)C1=O)F
Title of publication	Tetra-TTF Calix[4]pyrrole: A Rationally Designed Receptor for Electron-Deficient Neutral Guests
Authors of publication	Kent A. Nielsen; Won-Seob Cho; Jan O. Jeppesen; Vincent M. Lynch; Jan Becher; Jonathan L. Sessler
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	16296 - 16297
a	12.4868 ± 0.0002 Å
b	19.4255 ± 0.0003 Å
c	21.1152 ± 0.0004 Å
α	111.221 ± 0.001°
β	103.788 ± 0.001°
γ	92.493 ± 0.001°
Cell volume	4588.99 ± 0.14 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.1488
Residual factor for significantly intense reflections	0.0593
Weighted residual factors for significantly intense reflections	0.1127
Weighted residual factors for all reflections included in the refinement	0.1408
Goodness-of-fit parameter for all reflections included in the refinement	1.009
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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