Information card for entry 1516626

Structure parameters

• Formula: C36 H38 N8
• Calculated formula: C36 H38 N8
• SMILES: n1c2N=c3[nH]c(=Nc4nc(=Nc5[nH]c(N=c1c1c2cccc1)c(c5CCC)CCC)c1c4cccc1)c(c3CCC)CCC
• Title of publication: Unraveling the Electronic Structure of Azolehemiporphyrazines: Direct Spectroscopic Observation of Magnetic Dipole Allowed Nature of the Lowest π-π* Transition of 20π-Electron Porphyrinoids.
• Authors of publication: Muranaka, Atsuya; Ohira, Shino; Toriumi, Naoyuki; Hirayama, Machiko; Kyotani, Fumiko; Mori, Yukie; Hashizume, Daisuke; Uchiyama, Masanobu
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2014
• Journal volume: 118
• Journal issue: 25
• Pages of publication: 4415 - 4424
• a: 15.3095 ± 0.0003 Å
• b: 5.0915 ± 0.0001 Å
• c: 20.1111 ± 0.0004 Å
• α: 90°
• β: 109.532 ± 0.0008°
• γ: 90°
• Cell volume: 1477.41 ± 0.05 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 3
• 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: 0.0544
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No