Information card for entry 7026495

Structure parameters

• Common name: C9H7BN9NaO6
• Formula: C36 H28 B4 N36 Na4 O24
• Calculated formula: C36 H28 B4 N36 Na4 O24
• SMILES: [Na]12345[O]=N(=O)c6[n]1n([BH]1n7[n]8c(N(=O)=[O][Na]9%10%118[O]=N(=O)c8[n]9n([BH]9n%12[n]%13[Na]%14%15([O]=N(=O)c%16[n]%14n1cc%16)([O]=N(=O)c%13cc%12)[O]=N(=O)c1[n]%15n([BH](n%12[n]5c(N(=[O]4)=O)cc%12)n4[n]5[Na]%12%13([O]=N(=O)c%14[n]%12n9cc%14)([O]=N(=O)c9[n]%13n([BH](n%12[n]3c(N(=[O]2)=O)cc%12)n2[n]%11c(N(=[O]%10)=O)cc2)cc9)[O]=N(=O)c5cc4)cc1)cc8)cc7)cc6
• 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: 20.3085 ± 0.0009 Å
• b: 20.3085 ± 0.0009 Å
• c: 26.3678 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 9418 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No