Information card for entry 7222270

Structure parameters

• Formula: C28 H20 N2
• Calculated formula: C28 H20 N2
• Title of publication: Gearing motion in cogwheel pairs of molecular rotors: weak-coupling limit
• Authors of publication: Kaleta, Jiří; Michl, Josef; Mézière, Cécile; Simonov, Sergey; Zorina, Leokadiya; Wzietek, Pawel; Rodríguez-Fortea, Antonio; Canadell, Enric; Batail, Patrick
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 41
• Pages of publication: 7829
• a: 5.678 ± 0.001 Å
• b: 5.6456 ± 0.0007 Å
• c: 32.491 ± 0.012 Å
• α: 90°
• β: 93.09 ± 0.02°
• γ: 90°
• Cell volume: 1040 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• 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: 0.1305
• Residual factor for significantly intense reflections: 0.0954
• Weighted residual factors for significantly intense reflections: 0.2314
• Weighted residual factors for all reflections included in the refinement: 0.2598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No