Crystallography Open Database

Information card for entry 7102189

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Structure parameters

Formula	C38 H50 I4 N2 S12
Calculated formula	C38 H50 I4 N2 S12
SMILES	Ic1n(c(I)c2SC(=C3SC(=C(S3)SCCCCC)SCCCCC)C(Sc3c(SSc12)c(I)n(c3I)C)=C1SC(=C(S1)SCCCCC)SCCCCC)C
Title of publication	A bromine catalysed dimerisation of alpha,alpha'-dihalomonopyrrolo-TTF.
Authors of publication	Gopee, Hemant; Petersen, Bo M; Bond, Andrew D; Jeppesen, Jan O
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2007
Journal issue	40
Pages of publication	4110 - 4112
a	11.6853 ± 0.0003 Å
b	14.9902 ± 0.0004 Å
c	16.1737 ± 0.0004 Å
α	112.847 ± 0.001°
β	90.668 ± 0.001°
γ	105.679 ± 0.001°
Cell volume	2491.85 ± 0.11 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 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	0.0712
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.0736
Weighted residual factors for all reflections included in the refinement	0.0803
Goodness-of-fit parameter for all reflections included in the refinement	0.954
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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