Information card for entry 1516624

Structure parameters

• Formula: C55.22 H54.8 Cl3.65 N12 O6.79
• Calculated formula: C55.216 H53.216 Cl3.648 N12 O6.786
• 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: 12.0326 ± 0.0003 Å
• b: 13.7368 ± 0.0003 Å
• c: 18.1386 ± 0.0005 Å
• α: 90°
• β: 94.679 ± 0.001°
• γ: 90°
• Cell volume: 2988.13 ± 0.13 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: 0.1161
• Residual factor for significantly intense reflections: 0.0812
• Weighted residual factors for significantly intense reflections: 0.2288
• Weighted residual factors for all reflections included in the refinement: 0.2567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No