Information card for entry 1572136

Structure parameters

• Formula: C40 H30 N10 Ni O4
• Calculated formula: C40 H30 N10 Ni O4
• Title of publication: An n-type semiconducting diazaporphyrin-based hydrogen-bonded organic framework.
• Authors of publication: Sakurai, Takahiro; Tanabe, Tappei; Iguchi, Hiroaki; Li, Zhuowei; Matsuda, Wakana; Tsutsui, Yusuke; Seki, Shu; Matsuda, Ryotaro; Shinokubo, Hiroshi
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 32
• Pages of publication: 12922 - 12927
• a: 7.6006 ± 0.0002 Å
• b: 22.3585 ± 0.0004 Å
• c: 20.9221 ± 0.0004 Å
• α: 90°
• β: 90.948 ± 0.002°
• γ: 90°
• Cell volume: 3554.97 ± 0.13 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1202
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.1546
• Weighted residual factors for all reflections included in the refinement: 0.1761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No