Information card for entry 7106483

Structure parameters

• Formula: C20 H20 B N4 O13 P2
• Calculated formula: C20 H20 B N4 O13 P2
• SMILES: [B]12(O[C@](C(=O)O1)(Cc1c[nH+]c3ccccn13)P(=O)(O)[O-])O[C@](C(=O)O2)(Cc1c[nH+]c2ccccn12)P(=O)(O)[O-].O.[B]12(O[C@@](C(=O)O1)(Cc1c[nH+]c3ccccn13)P(=O)(O)[O-])O[C@@](C(=O)O2)(Cc1c[nH+]c2ccccn12)P(=O)(O)[O-].O
• Title of publication: A serendipitous phosphonocarboxylate complex of boron: when vessel becomes reagent
• Authors of publication: Ralf Haiges; Katarzyna M. Blazewska; Boris A. Kashemirov; Frank H. Ebetino; Charles E. McKenna
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 6395
• a: 10.3622 ± 0.0007 Å
• b: 11.2452 ± 0.0008 Å
• c: 11.8058 ± 0.0009 Å
• α: 73.036 ± 0.003°
• β: 79.538 ± 0.003°
• γ: 84.082 ± 0.003°
• Cell volume: 1292.1 ± 0.16 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1142
• Residual factor for significantly intense reflections: 0.0777
• Weighted residual factors for significantly intense reflections: 0.2124
• Weighted residual factors for all reflections included in the refinement: 0.2362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No