Information card for entry 4308546

Structure parameters

• Formula: C4 H4 B K N8 O4
• Calculated formula: C4 H4 B K N8 O4
• SMILES: [K+].O=N(=O)c1nn([BH2]n3nc(nc3)N(=O)=O)cn1
• Title of publication: The First Nitro-Substituted Heteroscorpionate Ligand
• Authors of publication: Maura Pellei; Franco Benetollo; Giancarlo Gioia Lobbia; Simone Alidori; Carlo Santini
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 846 - 848
• a: 9.931 ± 0.002 Å
• b: 10.952 ± 0.003 Å
• c: 10.448 ± 0.002 Å
• α: 90°
• β: 106.77 ± 0.02°
• γ: 90°
• Cell volume: 1088 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.22
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No