Information card for entry 1515531

Structure parameters

• Formula: C63 H55 N2 O17.5
• Calculated formula: C63 H55 N2 O17.385
• 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: 24.233 ± 0.016 Å
• b: 11.685 ± 0.008 Å
• c: 20.507 ± 0.013 Å
• α: 90°
• β: 111.491 ± 0.011°
• γ: 90°
• Cell volume: 5403 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1507
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1471
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No