Information card for entry 1516625

Structure parameters

• Formula: C64 H56 Cl6 N14 O4
• Calculated formula: C64 H56 Cl6 N14 O4
• SMILES: ClC(Cl)Cl.ClC(Cl)Cl.O(c1cc2c3[nH]c(N=c4nc(n[nH]4)N=c4[nH]c(=Nc5nc(n[nH]5)=N3)c3c4cc(Oc4c(cccc4C)C)c(Oc4c(cccc4C)C)c3)c2cc1Oc1c(cccc1C)C)c1c(C)cccc1C.n1ccccc1.n1ccccc1
• 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: 8.1267 ± 0.0001 Å
• b: 12.3186 ± 0.0002 Å
• c: 15.8366 ± 0.0003 Å
• α: 93.4245 ± 0.0009°
• β: 100.543 ± 0.0009°
• γ: 92.7206 ± 0.001°
• Cell volume: 1553.09 ± 0.04 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.0633
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No