Information card for entry 4113030

Structure parameters

• Formula: C64 H32 N20 O12 Re4
• Calculated formula: C64 H32 N20 O12 Re4
• SMILES: c12c3n4c5c([n]3[Re]3([n]2c2ccccc2n1[Re]4([n]1ccc(cc1)c1nnc(nn1)c1cc[n](cc1)[Re]1([n]2c4c6n(c7c([n]16)cccc7)[Re](n4c1c2cccc1)([n]1ccc(cc1)c1nnc(c2cc[n]3cc2)nn1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])cccc5
• Title of publication: Rhenium-Based Molecular Rectangles as Frameworks for Ligand-Centered Mixed Valency and Optical Electron Transfer
• Authors of publication: Peter H. Dinolfo; Mary Elizabeth Williams; Charlotte L. Stern; Joseph T. Hupp
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 12989 - 13001
• a: 30.8925 ± 0.0011 Å
• b: 30.8925 ± 0.0011 Å
• c: 26.6992 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 25480.3 ± 1.8 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1555
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.2085
• Weighted residual factors for all reflections included in the refinement: 0.2873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No