Information card for entry 4315245

Structure parameters

• Formula: C30 H38 B2 Br N7 O2 Zn
• Calculated formula: C30 H38 B2 Br N7 O2 Zn
• SMILES: [Zn]12(Br)[N]3([B](n4[n]1ccc4)(n1[n]([B]3(n3[n]2ccc3)c2ccccc2)ccc1)c1ccccc1)C.O1CCCC1.O1CCCC1
• Title of publication: Fourth Generation Scorpionates: Coordination Behavior of a New Class of Conformationally Flexible Mixed-Donor (Pyrazol-1-yl)borates
• Authors of publication: Elena V. Mutseneck; Susanne Bieller; Michael Bolte; Hans-Wolfram Lerner; Matthias Wagner
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 3540 - 3552
• a: 11.951 ± 0.002 Å
• b: 12.826 ± 0.003 Å
• c: 13.559 ± 0.003 Å
• α: 69.4 ± 0.03°
• β: 63.85 ± 0.03°
• γ: 62.23 ± 0.03°
• Cell volume: 1622.4 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0806
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1763
• Weighted residual factors for all reflections included in the refinement: 0.1941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No