Information card for entry 4350387

Structure parameters

• Common name: Complex 11 (Perez) [(TpPha,MeZn)2(OH)](ClO4)
• Chemical name: Bis(hydrotris(3-N-phenylcarboxamide-5-methyl-pyrazol-1-yl)borate zinc)hydroxide
• Formula: C66 H63 B2 Cl N18 O11 Zn2
• Calculated formula: C66 H63 B2 Cl N18 O11 Zn2
• SMILES: [Zn]123O[Zn]45([O]=C(Nc6ccccc6)c6[n]3n([BH](n3[n]1c(cc3C)C(=O)Nc1ccccc1)n1[n]2c(cc1C)C(=O)Nc1ccccc1)c(C)c6)[n]1n([BH](n2[n]4c(cc2C)C(=O)Nc2ccccc2)n2[n]5c(cc2C)C(=O)Nc2ccccc2)c(C)cc1C(=O)Nc1ccccc1.[O-]Cl(=O)(=O)=O
• Title of publication: Zn-OH2 and Zn-OH complexes with hydroborate-derived tripod ligands: a comprehensive study.
• Authors of publication: Ibrahim, Mohamed M.; Olmo, Cristina Pérez; Tekeste, Teame; Seebacher, Jan; He, Guosen; Maldonado Calvo, José A; Böhmerle, Karin; Steinfeld, Gunther; Brombacher, Horst; Vahrenkamp, Heinrich
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 18
• Pages of publication: 7493 - 7502
• a: 44.4 ± 0.02 Å
• b: 17.703 ± 0.008 Å
• c: 19.403 ± 0.009 Å
• α: 90°
• β: 110.614 ± 0.013°
• γ: 90°
• Cell volume: 14275 ± 11 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2529
• Residual factor for significantly intense reflections: 0.0958
• Weighted residual factors for significantly intense reflections: 0.2458
• Weighted residual factors for all reflections included in the refinement: 0.2723
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No