Information card for entry 7011206

Structure parameters

• Formula: C9 H15 Na O2
• Calculated formula: C9 H15 Na O2
• SMILES: [cH-]1cccc1.[Na]1[O](C)CC[O]1C
• Title of publication: Ether and crown ether adduct complexes of sodium and potassium cyclopentadienide and methylcyclopentadienide—molecular structures of [Na(dme)Cp]∞, [K(dme)0.5Cp]∞, [Na(15-crown-5)Cp], [Na(18-crown-6)CpMe] and the “naked Cp−” complex [K(15-crown-5)2][Cp]
• Authors of publication: Marcus L. Cole; Cameron Jones; Peter C. Junk
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2002
• Journal issue: 6
• Pages of publication: 896 - 905
• a: 29.799 ± 0.013 Å
• b: 8.149 ± 0.003 Å
• c: 9.379 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2277.5 ± 1.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.2679
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.1538
• Weighted residual factors for all reflections included in the refinement: 0.2395
• Goodness-of-fit parameter for all reflections included in the refinement: 0.803
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No