Information card for entry 7711359

Structure parameters

• Formula: B4 H16 N2 O11
• Calculated formula: B4 H16 N2 O11
• SMILES: O1[B]2(OB(O[B](OB1O)(O2)O)O)O.O.O.[NH4+].[NH4+]
• Title of publication: Charge density studies of single and transient (single to double) boron–oxygen bonds in (NH4)2B4O5(OH)4·2H2O
• Authors of publication: Gajda, Roman; Piekara, Anna; Tchoń, Daniel; Woźniak, Krzysztof; Sławiński, Wojciech A.
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 7.16499 ± 0.00007 Å
• b: 10.59066 ± 0.00011 Å
• c: 7.24742 ± 0.00006 Å
• α: 90°
• β: 98.629 ± 0.0009°
• γ: 90°
• Cell volume: 543.723 ± 0.009 ų
• Cell temperature: 90.1 ± 0.6 K
• Ambient diffraction temperature: 90.1 ± 0.6 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No