Information card for entry 7706491

Structure parameters

• Chemical name: (η5-Cp)(BDI)Re(μ-N2)Si[PhC(NtBu)2]
• Formula: C49 H69 N6 Re Si
• Calculated formula: C49 H69 N6 Re Si
• SMILES: [Re]12345([N](=C(C)C=C(N1c1c(C(C)C)cccc1C(C)C)C)c1c(C(C)C)cccc1C(C)C)([cH]1[cH]2[cH]3[cH]5[cH]41)[N]#[N][Si]1[N](=C(N1C(C)(C)C)c1ccccc1)C(C)(C)C
• Title of publication: σ or π? Bonding interactions in a series of rhenium metallotetrylenes.
• Authors of publication: Ouellette, Erik T.; Carpentier, Ambre; Joseph Brackbill, I.; Lohrey, Trevor D.; Douair, Iskander; Maron, Laurent; Bergman, Robert G.; Arnold, John
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 6
• Pages of publication: 2083 - 2092
• a: 13.52 ± 0.0007 Å
• b: 25.1968 ± 0.0012 Å
• c: 14.1374 ± 0.0007 Å
• α: 90°
• β: 101.58 ± 0.002°
• γ: 90°
• Cell volume: 4718 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0743
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1424
• Weighted residual factors for all reflections included in the refinement: 0.1455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.7288 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No