Information card for entry 4311570

Structure parameters

• Common name: Tp(Cum,Me)Zn-β-lactamat
• Chemical name: Hydrotris(3-cumyl-5-methylpyrazol-1-yl)borato-zink-N-β-propiolactamat
• Formula: C86 H103 B2 N15 O2 Zn2
• Calculated formula: C86 H103 B2 N15 O2 Zn2
• SMILES: [Zn]12([n]3n([BH](n4[n]1c(cc4C)c1ccc(cc1)C(C)C)n1[n]2c(cc1C)c1ccc(cc1)C(C)C)c(cc3c1ccc(cc1)C(C)C)C)N1C(=O)CC1.N#CC
• Title of publication: Pyrazolylborate-Zinc Alkoxide Complexes. 3. Acid-Base Reactions
• Authors of publication: Horst Brombacher; Heinrich Vahrenkamp
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 6054 - 6060
• a: 25.014 ± 0.002 Å
• b: 12.2602 ± 0.0011 Å
• c: 28.007 ± 0.003 Å
• α: 90°
• β: 107.886 ± 0.002°
• γ: 90°
• Cell volume: 8174 ± 1.3 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 ± 2 K
• Number of distinct elements: 6
• 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: 0.1082
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1463
• Weighted residual factors for all reflections included in the refinement: 0.1764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.207
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No