Information card for entry 7703231

Structure parameters

• Formula: C75 H107 N3 Na O10 Re
• Calculated formula: C75 H107 N3 Na O10 Re
• SMILES: C(#[N]c1c(C)cccc1C)[Re]12345([N](=C(C=C(N1c1c(C(C)C)cccc1C(C)C)C)C)c1c(C(C)C)cccc1C(C)C)[cH]1[cH]2[cH]3[cH]4[cH]51.[O]12c3ccccc3[O]3CC[O]4CC[O](CC1)[Na]156234[O]2c3ccccc3[O]1CC[O]5CC[O]6CC2.O(CC)CC.CCOCC
• 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: 14.4071 ± 0.0007 Å
• b: 16.3244 ± 0.0008 Å
• c: 17.5429 ± 0.0009 Å
• α: 86.467 ± 0.002°
• β: 70.184 ± 0.002°
• γ: 65.348 ± 0.002°
• Cell volume: 3512.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0286
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.059
• Weighted residual factors for all reflections included in the refinement: 0.0602
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.7288 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No