Information card for entry 4082351

Structure parameters

• Formula: C96 H68 N4 O12 Re4 Se4
• Calculated formula: C96 H68 N4 O12 Re4 Se4
• SMILES: C(#[O])[Re]12(C#[O])(C#[O])[n]3ccc(cc3)c3cc[n](cc3)[Re]3(C#[O])(C#[O])(C#[O])[Se](Cc4ccccc4)[Re](C#[O])(C#[O])(C#[O])([n]4ccc(cc4)c4cc[n](cc4)[Re](C#[O])(C#[O])(C#[O])([Se]1Cc1ccccc1)[Se]2Cc1ccccc1)[Se]3Cc1ccccc1.c12c3c(cccc3)c3ccccc3c2cccc1.c1cccc2c1c1c(c3c2cccc3)cccc1
• Title of publication: Self-Assembly of Selenium-Bridged Rhenium(I)-Based Metalla Rectangles: Synthesis, Characterization, and Molecular Recognition Studies
• Authors of publication: Manimaran, Bala.; Vanitha, A.; Karthikeyan, M.; Ramakrishna, Buthanapalli; Mobin, Shaikh M.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 2
• Pages of publication: 465
• a: 16.7322 ± 0.0003 Å
• b: 12.9415 ± 0.0002 Å
• c: 19.7673 ± 0.0003 Å
• α: 90°
• β: 93.4932 ± 0.0016°
• γ: 90°
• Cell volume: 4272.45 ± 0.12 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 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 all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No