Information card for entry 7703232

Structure parameters

• Formula: C47 H65 N3 Na O Re
• Calculated formula: C47 H65 N3 Na O Re
• SMILES: [Na+].O(CC)CC.C1=C([N](c2c(C(C)C)cccc2C(C)C)[Re]2345(C#[N]c6c(C)cccc6C)([cH]6[cH]3[cH]2[cH]4[cH]56)[N](=C1C)c1c(C(C)C)cccc1C(C)C)C
• Title of publication: Controlling dinitrogen functionalization at rhenium through alkali metal ion pairing.
• Authors of publication: Lohrey, Trevor D.; Bergman, Robert G.; Arnold, John
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 48
• Pages of publication: 17936 - 17944
• a: 12.244 ± 0.0006 Å
• b: 19.7563 ± 0.001 Å
• c: 17.8939 ± 0.0009 Å
• α: 90°
• β: 92.124 ± 0.002°
• γ: 90°
• Cell volume: 4325.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.7288 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No