Information card for entry 7037611

Structure parameters

• Formula: C36 H74 N8 Na2
• Calculated formula: C36 H74 N8 Na2
• SMILES: [Na]123([N](C)(C)CC[N]1(C)CC[N]2(C)C)[N]1(C=CC(C=C1)C(C)(C)C)[Na]12([N](C)(C)CC[N]1(C)CC[N]2(C)C)[N]13C=CC(C=C1)C(C)(C)C
• Title of publication: Accessible heavier s-block dihydropyridines: structural elucidation and reactivity of isolable molecular hydride sources.
• Authors of publication: Orr, Samantha A.; Kennedy, Alan R.; Liggat, John J.; McLellan, Ross; Mulvey, Robert E.; Robertson, Stuart D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 14
• Pages of publication: 6234 - 6240
• a: 9.9788 ± 0.0009 Å
• b: 13.1357 ± 0.001 Å
• c: 16.5894 ± 0.0015 Å
• α: 90°
• β: 104.163 ± 0.009°
• γ: 90°
• Cell volume: 2108.4 ± 0.3 ų
• Cell temperature: 123.3 K
• Ambient diffraction temperature: 123.3 K
• Number of distinct elements: 4
• 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: 0.0863
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0471
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No