Information card for entry 4339629

Structure parameters

• Formula: C48 H29 Cl2 N4 O3 Re
• Calculated formula: C48 H29 Cl2 N4 O3 Re
• SMILES: [Re]12([n]3c4n5c6ccc5c(c4cc3C(=c3[n]1c(cc3)C(=c1n2c(cc1)=C6c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O].ClCCl
• Title of publication: Synthesis, reactivity, and properties of N-fused porphyrin rhenium(I) tricarbonyl complexes.
• Authors of publication: Toganoh, Motoki; Ikeda, Shinya; Furuta, Hiroyuki
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 23
• Pages of publication: 10003 - 10015
• a: 14.8862 ± 0.0008 Å
• b: 12.5444 ± 0.0007 Å
• c: 21.0094 ± 0.0012 Å
• α: 90°
• β: 101.927 ± 0.001°
• γ: 90°
• Cell volume: 3838.6 ± 0.4 ų
• Cell temperature: 90.1 K
• Number of distinct elements: 6
• 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: 0.042
• Weighted residual factors for all reflections included in the refinement: 0.043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No