Information card for entry 7706493

Structure parameters

• Chemical name: (BDI)Re(μ-η5:η1-C5H4)(SiH[PhC(NtBu)2])
• Formula: C49 H69 N4 Re Si
• Calculated formula: C49 H69 N4 Re Si
• SMILES: [Re]123456(N(C(=CC(=[N]1c1c(C(C)C)cccc1C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)[SiH]1([N](=C(N1C(C)(C)C)c1ccccc1)C(C)(C)C)[c]13[cH]2[cH]4[cH]6[cH]51
• 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: 22.1653 ± 0.0008 Å
• b: 10.231 ± 0.0004 Å
• c: 19.6887 ± 0.0007 Å
• α: 90°
• β: 96.153 ± 0.001°
• γ: 90°
• Cell volume: 4439.1 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0227
• Residual factor for significantly intense reflections: 0.0193
• Weighted residual factors for significantly intense reflections: 0.0409
• Weighted residual factors for all reflections included in the refinement: 0.0422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.7288 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No