Information card for entry 7105828

Structure parameters

• Formula: C30 H39 N3
• Calculated formula: C30 H39 N3
• Title of publication: New synthesis of meso-free-[14]triphyrin(2.1.1) by McMurry coupling and its derivatization to Mn(I) and Re(I) complexes
• Authors of publication: Daiki Kuzuhara; Hiroko Yamada; ZhaoLi Xue; Tetsuo Okujima; Shigeki Mori; Zhen Shen; Hidemitsu Uno
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 722
• a: 14.565 ± 0.0003 Å
• b: 6.28328 ± 0.00013 Å
• c: 28.6812 ± 0.0006 Å
• α: 90°
• β: 105.379 ± 0.001°
• γ: 90°
• Cell volume: 2530.8 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0758
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1343
• Weighted residual factors for all reflections included in the refinement: 0.1487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No