Information card for entry 7007889

Structure parameters

• Formula: C52 H97 B Li8 N18
• Calculated formula: C52 H97 B Li8 N18
• SMILES: [B](CC)(CC)(C(C)(C)C)CC.C12=N34CCCN2CCC[N]21[Li]15[H]6789[Li]%10%113N3%12%13C%14=N%15(CCCN%14CCC3)[Li]346N46%14C%16=N%17(CCCN%16CCC4)[Li]47%12N7%12=C%16[N](CCCN%16CCC7)([Li]8%136)[Li]%17N6(=C7N5%114CCCN7CCC6)[Li]9%14%12N413C1=N%10([Li]2%15)CCCN1CCC4
• 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: 17.486 ± 0.004 Å
• b: 15.323 ± 0.003 Å
• c: 23.014 ± 0.005 Å
• α: 90°
• β: 97.66 ± 0.03°
• γ: 90°
• Cell volume: 6111 ± 2 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 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: 0.1266
• Residual factor for significantly intense reflections: 0.0783
• Weighted residual factors for significantly intense reflections: 0.2066
• Weighted residual factors for all reflections included in the refinement: 0.237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No