Information card for entry 7006333

Structure parameters

• Common name: ((NaC(Ph)(adamantane))6).2(C6H6)
• Formula: C114 H132 N6 Na6
• Calculated formula: C114 H132 N6 Na6
• SMILES: [Na]12[N]3(=C(c4ccccc4)C45CC6CC(C4)CC(C5)C6)[Na]4[N]1(=C(c1ccccc1)C15CC6CC(C1)CC(C5)C6)[Na]1[N]4(=C(c4ccccc4)C45CC6CC(C5)CC(C4)C6)[Na]4[N]1(=C(c1ccccc1)C15CC6CC(C5)CC(C1)C6)[Na]1[N]4(=C(c4ccccc4)C45CC6CC(C4)CC(C5)C6)[Na]3[N]12=C(c1ccccc1)C12CC3CC(C1)CC(C2)C3.c1ccccc1.c1ccccc1
• Title of publication: Reactions between a sodium amide Na[N(SiMe3)R1] (R1 = SiMe3, SiMe2Ph or But) and a cyanoalkane RCN (R = Ad or Bu(t)).
• Authors of publication: Avent, Anthony G.; Antolini, Floria; Hitchcock, Peter B.; Khvostov, Alexei V.; Lappert, Michael F.; Protchenko, Andrey V.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 7
• Pages of publication: 919 - 927
• a: 15.9031 ± 0.0002 Å
• b: 15.9031 ± 0.0002 Å
• c: 23.5014 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5147.4 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 163
• Hermann-Mauguin space group symbol: P -3 1 c
• Hall space group symbol: -P 3 2c
• Residual factor for all reflections: 0.0881
• Residual factor for significantly intense reflections: 0.0791
• Weighted residual factors for significantly intense reflections: 0.2514
• Weighted residual factors for all reflections included in the refinement: 0.2604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No