Information card for entry 7703228

Structure parameters

• Formula: C62 H88 N2 Na O9 Re
• Calculated formula: C62 H88 N2 Na O9 Re
• SMILES: [cH]12[cH]3[cH]4[Re]5613([N](=C(C)C=C(C)N5c1c(C(C)C)cccc1C(C)C)c1c(C(C)C)cccc1C(C)C)[cH]4[cH]26.CCOCC.[O]12c3ccccc3[O]3CC[O]4CC[O](CC1)[Na]156234[O]2CC[O]1CC[O]5c1ccccc1[O]6CC2
• 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: 18.2169 ± 0.0014 Å
• b: 13.5751 ± 0.001 Å
• c: 23.0882 ± 0.0016 Å
• α: 90°
• β: 92.707 ± 0.003°
• γ: 90°
• Cell volume: 5703.3 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0376
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.7288 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No