Information card for entry 1515534

Structure parameters

• Formula: C29 H26 F6 N2 O6 S2
• Calculated formula: C29 H26 F6 N2 O6 S2
• SMILES: c1ccc[n+]2CCCCc3ccc4CCC[n+]5ccc6ccccc6c5c4c3c12.C(S(=O)(=O)[O-])(F)(F)F.C(S(=O)(=O)[O-])(F)(F)F
• 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: 9.074 ± 0.0006 Å
• b: 16.546 ± 0.0011 Å
• c: 20.709 ± 0.0017 Å
• α: 90°
• β: 109.934 ± 0.006°
• γ: 90°
• Cell volume: 2922.9 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0528
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No