Information card for entry 1515532

Structure parameters

• Formula: C27 H28 Cl2 N2 O9
• Calculated formula: C27 H28 Cl2 N2 O9
• SMILES: c1cccc2cc[n+]3CCCc4ccc5CCCC[n+]6ccccc6c5c4c3c12.O.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: [6]Saddlequat: a [6]helquat captured on its racemization pathway
• Authors of publication: Adriaenssens, Louis; Severa, Lukáš; Koval, Dušan; Císařová, Ivana; Belmonte, Marta Martínez; Escudero-Adán, Eduardo C.; Novotná, Pavlína; Sázelová, Petra; Vávra, Jan; Pohl, Radek; Šaman, David; Urbanová, Marie; Kašička, Václav; Teplý, Filip
• Journal of publication: Chemical Science
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 12
• Pages of publication: 2314
• a: 11.0841 ± 0.0002 Å
• b: 13.3658 ± 0.0002 Å
• c: 17.321 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2566.07 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0305
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No