Information card for entry 4027938

Structure parameters

• Formula: C30 H26 Br2 N2
• Calculated formula: C30 H26 Br2 N2
• SMILES: c12[n+](ccc3ccccc13)CCc1c2c2c3[n+](ccc4ccccc34)CCc2c(c1C)C.[Br-].[Br-]
• Title of publication: Search for Conglomerate in Set of [7]Helquat Salts: Multigram Resolution of Helicene-Viologen Hybrid by Preferential Crystallization
• Authors of publication: Jan Vávra; Lukáš Severa; Ivana Císařová; Blanka Klepetářová; David Šaman; Dušan Koval; Václav Kašička; Filip Teplý
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 1329 - 1342
• a: 11.5458 ± 0.0003 Å
• b: 11.8918 ± 0.0002 Å
• c: 21.0317 ± 0.0006 Å
• α: 90°
• β: 122.155 ± 0.004°
• γ: 90°
• Cell volume: 2444.73 ± 0.15 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 4
• 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: 0.0381
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for all reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0317
• Weighted residual factors for all reflections included in the refinement: 0.0317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.3278
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No