Information card for entry 7027867

Structure parameters

• Formula: C24.5 H33 N2 Na O5
• Calculated formula: C21 H29 N2 Na O5
• SMILES: [Na]12345([n]6ccccc6N1c1ccccc1)[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC1
• Title of publication: Heavier alkali metal complexes of 2-phenylamidopyridine: An X-ray crystallographic and theoretical study of a structurally diverse series of crown ether adducts
• Authors of publication: Liddle, Stephen T.; Clegg, William; Morrison, Carole A.
• Journal of publication: Dalton Transactions
• Year of publication: 2004
• Journal issue: 16
• Pages of publication: 2514 - 2525
• a: 7.7685 ± 0.0005 Å
• b: 21.5359 ± 0.0013 Å
• c: 14.8774 ± 0.0009 Å
• α: 90°
• β: 103.254 ± 0.002°
• γ: 90°
• Cell volume: 2422.7 ± 0.3 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• 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: 0.0561
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No