Information card for entry 7026497

Structure parameters

• Common name: C16H24BCuN8O4
• Formula: C16 H24 B Cu N8 O4
• Calculated formula: C16 H24 B Cu N8 O4
• SMILES: [Cu]1([n]2n(ccc2N(=O)=O)[BH2]n2[n]1c(N(=O)=O)cc2)(C#[N]C(C)(C)C)C#[N]C(C)(C)C
• Title of publication: Scorpionates bearing nitro substituents: mono-, bis- and tris-(3-nitro-pyrazol-1-yl)borate ligands and their copper(I) complexes.
• Authors of publication: Pellei, Maura; Papini, Grazia; Lobbia, Giancarlo Gioia; Ricci, Simone; Yousufuddin, Muhammed; Dias, H. V. Rasika; Santini, Carlo
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 38
• Pages of publication: 8937 - 8944
• a: 13.6095 ± 0.0012 Å
• b: 7.2109 ± 0.0006 Å
• c: 23.393 ± 0.002 Å
• α: 90°
• β: 106.649 ± 0.002°
• γ: 90°
• Cell volume: 2199.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No