Information card for entry 7703230

Structure parameters

• Formula: C78 H112 N4 Na2 O4 Re2
• Calculated formula: C78 H112 N4 Na2 O4 Re2
• SMILES: C(#[O]1[Na]([O](CC)CC)[O](#C[Re]23456([cH]7[cH]2[cH]3[cH]4[cH]57)N(c2c(C(C)C)cccc2C(C)C)C(C)=CC(C)=[N]6c2c(C(C)C)cccc2C(C)C)[Na]1[O](CC)CC)[Re]12345([cH]6[cH]1[cH]2[cH]3[cH]46)N(c1c(C(C)C)cccc1C(C)C)C(C)=CC(C)=[N]5c1c(C(C)C)cccc1C(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: 12.1197 ± 0.0006 Å
• b: 12.6219 ± 0.0006 Å
• c: 12.7468 ± 0.0006 Å
• α: 83.6242 ± 0.0018°
• β: 71.618 ± 0.0017°
• γ: 80.2046 ± 0.0017°
• Cell volume: 1820.02 ± 0.15 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: 0.0224
• Residual factor for significantly intense reflections: 0.0207
• Weighted residual factors for significantly intense reflections: 0.0496
• Weighted residual factors for all reflections included in the refinement: 0.0506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.7288 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No