Information card for entry 7108943

Structure parameters

• Formula: C47 H58 N6 Ni O2
• Calculated formula: C47 H58 N6 Ni O2
• 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: 4.808 ± 0.002 Å
• b: 13.525 ± 0.007 Å
• c: 31.228 ± 0.016 Å
• α: 81.982 ± 0.007°
• β: 89.135 ± 0.006°
• γ: 86.992 ± 0.007°
• Cell volume: 2008 ± 1.7 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1076
• Residual factor for significantly intense reflections: 0.0881
• Weighted residual factors for significantly intense reflections: 0.2435
• Weighted residual factors for all reflections included in the refinement: 0.2546
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No