Information card for entry 4115590

Structure parameters

• Formula: C50 H44 N6 O2
• Calculated formula: C50 H42 N6 O2
• Title of publication: NH Tautomerism of N-Confused Porphyrin
• Authors of publication: Hiroyuki Furuta; Tomoya Ishizuka; Atsuhiro Osuka; Hirohisa Dejima; Hidenori Nakagawa; Yuichi Ishikawa
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 6207 - 6208
• a: 13.178 ± 0.002 Å
• b: 13.545 ± 0.002 Å
• c: 12.6211 ± 0.0012 Å
• α: 116.169 ± 0.005°
• β: 92.716 ± 0.003°
• γ: 98.691 ± 0.005°
• Cell volume: 1982.1 ± 0.5 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0683
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for all reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections: 0.177
• Goodness-of-fit parameter for all reflections included in the refinement: 0.18
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No