Information card for entry 4032106

Structure parameters

• Formula: C60 H54 N4
• Calculated formula: C60 H54 N4
• Title of publication: Acid-Base Properties of a Freebase Form of a Quadruply Ring-Fused Porphyrin-Stepwise Protonation Induced by Rigid Ring-Fused Structure.
• Authors of publication: Saegusa, Yuta; Ishizuka, Tomoya; Shiota, Yoshihito; Yoshizawa, Kazunari; Kojima, Takahiko
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 1
• Pages of publication: 322 - 330
• a: 20.774 ± 0.005 Å
• b: 29.8 ± 0.008 Å
• c: 30.233 ± 0.008 Å
• α: 90°
• β: 108.12 ± 0.004°
• γ: 90°
• Cell volume: 17788 ± 8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.1244
• Residual factor for significantly intense reflections: 0.0911
• Weighted residual factors for significantly intense reflections: 0.2185
• Weighted residual factors for all reflections included in the refinement: 0.2331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No