Information card for entry 7102186

Structure parameters

• Formula: C19 H25 Br2 N S6
• Calculated formula: C19 H25 Br2 N S6
• SMILES: Brc1n(c(Br)c2sc(=C3SC(=C(S3)SCCCCC)SCCCCC)sc12)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: 17.563 ± 0.0009 Å
• b: 8.02 ± 0.0004 Å
• c: 17.9855 ± 0.0009 Å
• α: 90°
• β: 94.597 ± 0.002°
• γ: 90°
• Cell volume: 2525.2 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0943
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No