Information card for entry 2002017

Structure parameters

• Chemical name: 1,3-Xylyl-(18-crown-5)-ammonium-catecholborate
• Formula: C28 H36 B N O9
• Calculated formula: C28 H36 B N O9
• Title of publication: Structure of 1,3-xylyl-(18-crown-5)‒ammonium catecholborate (1/1)
• Authors of publication: Goddard, R.; Niemeyer, C. M.; Reetz, M. T.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 2
• Pages of publication: 402 - 404
• a: 14.93 ± 0.002 Å
• b: 11.193 ± 0.001 Å
• c: 17.211 ± 0.001 Å
• α: 90°
• β: 99.896 ± 0.005°
• γ: 90°
• Cell volume: 2833.4 ± 0.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.109
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.059
• Goodness-of-fit parameter for significantly intense reflections: 1.97
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No