Information card for entry 4063342

Structure parameters

• Formula: C70 H46 Cl4 N8 O20 Re4
• Calculated formula: C70 H46 Cl4 N8 O20 Re4
• SMILES: C([Re]12([n]3cn(c4c3cc(c(c4)C)C)Cc3cc(c4Cn5c[n](c6cc(c(cc56)C)C)[Re]5(C#[O])(C#[O])(C#[O])Oc6c(c(c7O[Re](C#[O])(C#[O])(C#[O])([n]8cn(Cc3c4)c3c8cc(c(c3)C)C)Oc7c6Cl)Cl)O5)Cn3c[n](c4cc(c(cc34)C)C)[Re]3(C#[O])(C#[O])(C#[O])Oc4c(c(c(O1)c(c4O3)Cl)O2)Cl)(C#[O])C#[O])#[O]
• Title of publication: A Rigidity-Modulated Approach toward the Construction of Metallacycles from a Flexible Tetratopic Ligand
• Authors of publication: Chuan-Hung Chuang; Malaichamy Sathiyendiran; Yi-Hsiu Tseng; Jing-Yun Wu; Kung-Chung Hsu; Chen-Hsiung Hung; Yuh-Sheng Wen; Kuang-Lieh Lu
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 2
• Pages of publication: 283
• a: 18.0124 ± 0.0007 Å
• b: 13.2976 ± 0.0005 Å
• c: 15.5995 ± 0.0006 Å
• α: 90°
• β: 101.928 ± 0.001°
• γ: 90°
• Cell volume: 3655.7 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.1149
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No