Crystallography Open Database

Information card for entry 4101322

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Coordinates	4101322.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H42 Cl4 O6 S8
Calculated formula	C44 H42 Cl4 O6 S8
Title of publication	Extreme conformational constraints in pi-extended tetrathiafulvalenes: unusual topologies and redox behavior of doubly and triply bridged cyclophanes.
Authors of publication	Christensen, Christian A; Batsanov, Andrei S; Bryce, Martin R
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Journal issue	32
Pages of publication	10484 - 10490
a	11.6582 ± 0.0009 Å
b	16.0938 ± 0.0013 Å
c	25.285 ± 0.002 Å
α	90°
β	97.11 ± 0.01°
γ	90°
Cell volume	4707.6 ± 0.7 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0547
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.0968
Weighted residual factors for all reflections included in the refinement	0.104
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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