Information card for entry 7007888

Structure parameters

• Formula: C86 H139 Al2 Li9 N12
• Calculated formula: C86 H139 Al2 Li9 N12
• SMILES: c1cccc2[n]31[Li]14[N]5(c6cccc[n]76[Li]6[N]1(c1[n]8(cccc1)[Li]3[n]13c([N]9(C%10CCCCC%10)[Li]%10([H]4)[n]4(ccccc4[N]6(C4CCCCC4)[Li]89)[Li]7[n]64ccccc4[N]%10(C4CCCCC4)[Li]3[N]2([Li]56)C2CCCCC2)cccc1)C1CCCCC1)C1CCCCC1.[Li]12([CH3][Al](C(C)(C)C)(C(C)(C)C)[CH3]1)[CH3][Al](C(C)(C)C)(C(C)(C)C)[CH3]2
• Title of publication: Encapsulation of hydride by molecular main group metal clusters: manipulating the source and coordination sphere of the interstitial ion.
• Authors of publication: Boss, Sally R.; Coles, Martyn P.; Eyre-Brook, Vicki; García, Felipe; Haigh, Robert; Hitchcock, Peter B.; McPartlin, Mary; Morey, James V.; Naka, Hiroshi; Raithby, Paul R.; Sparkes, Hazel A.; Tate, Christopher W.; Wheatley, Andrew E. H.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 47
• Pages of publication: 5574 - 5582
• a: 32.584 ± 0.007 Å
• b: 18.681 ± 0.004 Å
• c: 16.545 ± 0.003 Å
• α: 90°
• β: 105.96 ± 0.03°
• γ: 90°
• Cell volume: 9683 ± 4 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1082
• Residual factor for significantly intense reflections: 0.0731
• Weighted residual factors for significantly intense reflections: 0.195
• Weighted residual factors for all reflections included in the refinement: 0.2195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No