Information card for entry 7203987

Structure parameters

• Formula: C33 H29 Br6 N5 O3
• Calculated formula: C33 H29 Br6 N5 O3
• SMILES: c12c(c3c(c4c1[nH]c1cc(c(cc41)Br)Br)[nH]c1cc(c(cc31)Br)Br)[nH]c1cc(c(cc21)Br)Br.CN(C)C=O.O=C(C)C.O=CN(C)C
• Title of publication: Preparation, X-ray structure and properties of a hexabrominated, symmetric indole trimer and its TCNQ adduct: a new route to functional molecular systems
• Authors of publication: Robertson, Neil; Parsons, S.; MacLean, E. J.; Coxall, R. A.; Mount, Andrew R.
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2000
• Journal volume: 10
• Journal issue: 9
• Pages of publication: 2043
• a: 10.245 ± 0.0016 Å
• b: 12.6915 ± 0.0019 Å
• c: 13.557 ± 0.002 Å
• α: 80.371 ± 0.003°
• β: 87 ± 0.003°
• γ: 85.967 ± 0.003°
• Cell volume: 1732.1 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1077
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1457
• Weighted residual factors for all reflections included in the refinement: 0.1581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.6884 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No