Information card for entry 4315244

Structure parameters

• Formula: C29 H35 B2 Cl Mg N6 O3
• Calculated formula: C29 H35 B2 Cl Mg N6 O3
• SMILES: [Mg]12(Cl)([O]3[B](n4[n]1ccc4)(n1[n]([B]3(n3[n]2ccc3)c2ccccc2)ccc1)c1ccccc1)([O]1CCCC1)[O]1CCCC1
• 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: 18.2423 ± 0.0011 Å
• b: 14.5636 ± 0.0008 Å
• c: 23.586 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6266.2 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0748
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No