Information card for entry 4027937

Structure parameters

• Formula: C78 H66 B2 N2
• Calculated formula: C78 H66 B2 N2
• SMILES: c12[n+](ccc3ccccc13)CCc1c2c2c3[n+](ccc4ccccc34)CCc2c(c1C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 12.0251 ± 0.0011 Å
• b: 14.0218 ± 0.0011 Å
• c: 17.7444 ± 0.0014 Å
• α: 89.919 ± 0.006°
• β: 72.966 ± 0.008°
• γ: 87.197 ± 0.007°
• Cell volume: 2857 ± 0.4 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0906
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for all reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.0529
• Weighted residual factors for all reflections included in the refinement: 0.0529
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1784
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No