Information card for entry 8000085

Structure parameters

• Formula: C48 H31 N4 O3 Re
• Calculated formula: C48 H31 N4 O3 Re
• SMILES: [Re]12([n]3c4C(=c5n(c(=C(c6[n]2c(=C(c2n1c(C(=c3cc4)c1ccccc1)cc2)c1ccccc1)cc6)c1ccccc1)cc5)C)c1ccccc1)(C#[O])(C#[O])C#[O]
• Title of publication: Rhenium Complexes of N-Methyl N-Confused Tetraphenylporphyrin and Its Normal Isomer
• Authors of publication: Toganoh, Motoki; Furuta, Hiroyuki
• Journal of publication: Chemistry Letters
• Year of publication: 2005
• Journal volume: 34
• Journal issue: 7
• Pages of publication: 1034
• a: 14.3952 ± 0.0007 Å
• b: 14.792 ± 0.0007 Å
• c: 18.0256 ± 0.0009 Å
• α: 90°
• β: 98.52 ± 0.0001°
• γ: 90°
• Cell volume: 3795.9 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for all reflections included in the refinement: 0.034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.231
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No