Information card for entry 4511664

Structure parameters

• Formula: C16 H20 B Li O7
• Calculated formula: C16 H20 B Li O7
• SMILES: [B]12([O](c3ccccc3O1)[Li]([O]1CCCC1)([OH2])[OH2])Oc1ccccc1O2
• Title of publication: Structural Features of Lithium Organoborates
• Authors of publication: Downard, Andrew; Nieuwenhuyzen, Mark; Seddon, Kenneth R.; van den Berg, Jan-Albert; Schmidt, Michael A.; Vaughan, Julian F. S.; Welz-Biermann, Urs
• Journal of publication: Crystal Growth & Design
• Year of publication: 2002
• Journal volume: 2
• Journal issue: 2
• Pages of publication: 111
• a: 7.9406 ± 0.0019 Å
• b: 9.919 ± 0.003 Å
• c: 11.961 ± 0.003 Å
• α: 79.233 ± 0.004°
• β: 70.754 ± 0.007°
• γ: 71.591 ± 0.005°
• Cell volume: 840.3 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0666
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1381
• Weighted residual factors for all reflections included in the refinement: 0.1478
• 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