Information card for entry 7102188

Structure parameters

• Formula: C38 H50 Br4 N2 S12
• Calculated formula: C38 H50 Br4 N2 S12
• 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: 11.6042 ± 0.0006 Å
• b: 14.935 ± 0.0008 Å
• c: 16.0311 ± 0.0009 Å
• α: 112.535 ± 0.002°
• β: 90.49 ± 0.002°
• γ: 106.707 ± 0.002°
• Cell volume: 2435.6 ± 0.2 ų
• 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: 0.1229
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.1128
• 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: Yes
• Has Fobs: No