Information card for entry 7708532

Structure parameters

• Formula: C36 H16 N20 O12 Re4
• Calculated formula: C36 H16 N20 O12 Re4
• SMILES: [Re]12(n3nc4[n]([Re]([n]5nc6n([Re]([n]7c6cccc7)([n]6nn7[Re]([n]8ccccc8c7n6)([n]6nn2c(n6)c2[n]1cccc2)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])n5)([n]1c4cccc1)(C#[O])(C#[O])C#[O])n3)(C#[O])(C#[O])C#[O]
• Title of publication: Synthesis of Tetranuclear Rhenium(I) Tricarbonyl Metallacycles
• Authors of publication: Karges, Johannes; Seo, Hyeonglim; Cohen, Seth M.
• Journal of publication: Dalton Transactions
• Year of publication: 2021
• a: 19.9283 ± 0.0007 Å
• b: 18.5408 ± 0.0007 Å
• c: 30.9067 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11419.6 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.113
• Residual factor for significantly intense reflections: 0.0825
• Weighted residual factors for significantly intense reflections: 0.1768
• Weighted residual factors for all reflections included in the refinement: 0.1904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No