Information card for entry 4027935

Structure parameters

• Formula: C30 H26 N2
• Calculated formula: C30 H26 N2
• SMILES: N12CCC3=C(C(=C4C(C3=C1c1ccccc1C=C2)=C1N(CC4)C=Cc2c1cccc2)C)C
• 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: 12.2523 ± 0.0015 Å
• b: 39.556 ± 0.006 Å
• c: 14.9678 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7254.2 ± 1.5 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1671
• Residual factor for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections: 0.1836
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1139
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No