Crystallography Open Database

Information card for entry 2104962

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Structure parameters

Common name	bis-tetrathiafulvalene p-bromanil
Formula	C18 H8 Br4 O2 S8
Calculated formula	C18 H8 Br4 O2 S8
SMILES	C1=CS/C(=C\2/SC=CS2)/S1.C1=CS/C(=C\2/SC=CS2)/S1.BrC1=C(Br)C(=O)C(=C(C1=O)Br)Br
Title of publication	Intermolecular interactions and charge transfer in the 2:1 tetrathiafulvalene bromanil complex, (TTF)~2~-BA
Authors of publication	García-Orduña, Pilar; Dahaoui, Slimane; Lecomte, Claude
Journal of publication	Acta Crystallographica Section B
Year of publication	2011
Journal volume	67
Journal issue	3
Pages of publication	244 - 249
a	10.2781 ± 0.0009 Å
b	11.5982 ± 0.0008 Å
c	11.0418 ± 0.0009 Å
α	90°
β	110.434 ± 0.008°
γ	90°
Cell volume	1233.44 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0334
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0826
Weighted residual factors for all reflections included in the refinement	0.0831
Goodness-of-fit parameter for all reflections included in the refinement	1.124
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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