Information card for entry 7108941

Structure parameters

• Formula: C73 H88 N10 Ni2 O
• Calculated formula: C73 H88 N10 Ni2 O
• Title of publication: Unusual conformational preference of an aromatic secondary urea: solvent-dependent open-closed conformational switching of N,N'-bis(porphyrinyl)urea
• Authors of publication: Mio Matsumura; Aya Tanatani; Isao Azumaya; Hyuma Masu; Daisuke Hashizume; Hiroyuki Kagechika; Atsuya Muranaka; Masanobu Uchiyama
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 2290
• a: 29.4464 ± 0.0003 Å
• b: 17.6777 ± 0.0002 Å
• c: 25.0277 ± 0.0002 Å
• α: 90°
• β: 100.117 ± 0.0009°
• γ: 90°
• Cell volume: 12825.5 ± 0.2 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 5
• 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: 0.0751
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No