Information card for entry 7026498

Structure parameters

• Common name: C27H22BCuN9O6P
• Formula: C27 H22 B Cu N9 O6 P
• Calculated formula: C27 H22 B Cu N9 O6 P
• SMILES: [Cu]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)[n]3n(ccc3N(=O)=O)[BH](n3[n]1c(N(=O)=O)cc3)n1[n]2c(N(=O)=O)cc1
• 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: 9.9853 ± 0.0012 Å
• b: 18.027 ± 0.002 Å
• c: 16.514 ± 0.002 Å
• α: 90°
• β: 106.078 ± 0.002°
• γ: 90°
• Cell volume: 2856.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No