Information card for entry 7005374

Structure parameters

• Formula: C7 H16 B N
• Calculated formula: C7 H16 B N
• SMILES: [BH3][N]12CCC(CC1)CC2
• Title of publication: Molecular structures of free quinuclidine and its adducts with metal trihydrides, MH3 (M=B, Al or Ga), studied by gas-phase electron diffraction, X-ray diffraction and quantum chemical calculations.
• Authors of publication: Wann, Derek A.; Blockhuys, Frank; Van Alsenoy, Christian; Robertson, Heather E.; Himmel, Hans-Jörg; Tang, Christina Y.; Cowley, Andrew R.; Downs, Anthony J.; Rankin, David W. H.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 17
• Pages of publication: 1687 - 1696
• a: 9.2919 ± 0.0004 Å
• b: 9.2919 ± 0.0004 Å
• c: 9.2919 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 802.26 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Sample thermal history: The material was crystallised at ambient temperature. A suitable crystal was cooled rapidly to 150K for single-crystal X-ray diffraction analysis.
• Number of distinct elements: 4
• Space group number: 198
• Hermann-Mauguin space group symbol: P 21 3
• Hall space group symbol: P 2ac 2ab 3
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for all reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.0354
• Weighted residual factors for all reflections included in the refinement: 0.0354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1445
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No