Information card for entry 7025037

Structure parameters

• Formula: C15 H24 B N6 O
• Calculated formula: C15 H24 B N6 O
• SMILES: [BH](n1ccnc1CC)(n1ccnc1CC)n1ccnc1CC.[OH3+]
• Title of publication: Hydrogen-bonded boron imidazolate frameworks.
• Authors of publication: Zhang, Jian; Wu, Tao; Feng, Pingyun; Bu, Xianhui
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 7
• Pages of publication: 1702 - 1704
• a: 10.828 ± 0.002 Å
• b: 10.828 ± 0.002 Å
• c: 18.738 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1902.6 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 159
• Hermann-Mauguin space group symbol: P 3 1 c
• Hall space group symbol: P 3 -2c
• Residual factor for all reflections: 0.0824
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1312
• Weighted residual factors for all reflections included in the refinement: 0.1515
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No