Information card for entry 1520147

Structure parameters

• Formula: C4 H20 B6 N2 O14
• Calculated formula: C4 H20 B6 N2 O14
• SMILES: [B]1(OB(OB(O1)O)O)(O)O.C1[NH2+]CC[NH2+]C1.[B]1(OB(OB(O1)O)O)(O)O
• Title of publication: C4 H20 B6 N2 O14
• Authors of publication: Beckett, Michael A.; Horton, Peter N.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2008
• Pages of publication: 590
• a: 5.7619 ± 0.0002 Å
• b: 6.3796 ± 0.0002 Å
• c: 11.6206 ± 0.0005 Å
• α: 92.684 ± 0.002°
• β: 98.06 ± 0.002°
• γ: 114.75 ± 0.002°
• Cell volume: 381.43 ± 0.03 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0525
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No