Information card for entry 4072055

Structure parameters

• Formula: C60 H96 N4 Na4 O4
• Calculated formula: C60 H96 N4 Na4 O4
• SMILES: [Na]1[N]2([Na]([N]1(C(=C2C)C)c1c(cc(cc1C)C)C)([O](CC)CC)[O](CC)CC)c1c(cc(cc1C)C)C
• Title of publication: Sodium and Magnesium Complexes with Dianionic α-Diimine Ligands
• Authors of publication: Liu, Yanyan; Yang, Peiju; Yu, Jie; Yang, Xiao-Juan; Zhang, Jun D.; Chen, Zhongfang; Schaefer, Henry F.; Wu, Biao
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 22
• Pages of publication: 5830
• a: 13.7512 ± 0.0013 Å
• b: 11.157 ± 0.001 Å
• c: 21.709 ± 0.002 Å
• α: 90°
• β: 106.525 ± 0.002°
• γ: 90°
• Cell volume: 3193.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1976
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.1782
• Weighted residual factors for all reflections included in the refinement: 0.2383
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No