Information card for entry 7105830

Structure parameters

• Formula: C33 H38 N3 O3 Re
• Calculated formula: C33 H38 N3 O3 Re
• SMILES: [Re]12([n]3c4c(c(c3=Cc3n1c(c(c3CC)CC)C=c1[n]2c(c(c1CCCC)C)C=C4)CCCC)C)(C#[O])(C#[O])C#[O]
• 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: 10.1361 ± 0.0017 Å
• b: 10.5681 ± 0.0018 Å
• c: 13.789 ± 0.002 Å
• α: 87.855 ± 0.004°
• β: 87.178 ± 0.005°
• γ: 84.036 ± 0.006°
• Cell volume: 1466.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0159
• Residual factor for significantly intense reflections: 0.0156
• Weighted residual factors for significantly intense reflections: 0.0387
• Weighted residual factors for all reflections included in the refinement: 0.0389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No