Information card for entry 7102187

Structure parameters

• Formula: C19 H25 I2 N S6
• Calculated formula: C19 H25 I2 N S6
• SMILES: IC1N(C(I)=C2SC(=C3SC(=C(S3)SCCCCC)SCCCCC)SC=12)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: 17.7967 ± 0.0006 Å
• b: 7.9872 ± 0.0003 Å
• c: 18.2265 ± 0.0006 Å
• α: 90°
• β: 93.503 ± 0.001°
• γ: 90°
• Cell volume: 2585.98 ± 0.16 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: 0.064
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0687
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No