Information card for entry 4078060

Structure parameters

• Formula: C30 H43 N6 O6.5
• Calculated formula: C30 H43 N6 O6.5
• SMILES: N(=O)(=O)[O-].C(n1nc(cc1)C(C)(C)C)(n1nc(cc1)C(C)(C)C)c1cc(O)c(O)cc1[n+]1ccc(cc1)C(C)(C)C.O.O
• Title of publication: Mononuclear (O,O′ orN,N′) and Heterodinuclear (O,O′ andN,N′) Transition-Metal Complexes ofortho-Quinoid Bis(pyrazol-1-yl)methane Ligands
• Authors of publication: Blasberg, Florian; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 8
• Pages of publication: 3213
• a: 34.6611 ± 0.0004 Å
• b: 34.6611 ± 0.0004 Å
• c: 22.335 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 26833.1 ± 0.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1308
• Residual factor for significantly intense reflections: 0.1109
• Weighted residual factors for significantly intense reflections: 0.3432
• Weighted residual factors for all reflections included in the refinement: 0.3694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.533
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No