Crystallography Open Database

Information card for entry 4113277

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Coordinates	4113277.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H84 N4 O0.5 S24
Calculated formula	C72.5 H68 N4 O2 S24
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	12.6227 ± 0.0001 Å
b	17.5519 ± 0.0002 Å
c	22.3645 ± 0.0003 Å
α	112.352 ± 0.001°
β	101.418 ± 0.001°
γ	93.336 ± 0.001°
Cell volume	4442.97 ± 0.1 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.1418
Residual factor for significantly intense reflections	0.0693
Weighted residual factors for significantly intense reflections	0.1355
Weighted residual factors for all reflections included in the refinement	0.1447
Goodness-of-fit parameter for all reflections included in the refinement	1.807
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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