Information card for entry 4315243

Structure parameters

• Formula: C53 H64 B4 Cl2 Mg2 N14 O
• Calculated formula: C53 H64 B4 Cl2 Mg2 N14 O
• SMILES: [Mg]123([Cl][Mg]45([Cl]1)([N]1([B](n6[n]5ccc6)(n5[n]([B]1(n1[n]4ccc1)c1ccccc1)ccc5)c1ccccc1)C)[O]1CCCC1)[N]1([B](n4[n]3ccc4)(n3[n]([B]1(n1[n]2ccc1)c1ccccc1)ccc3)c1ccccc1)C.CCCCC
• 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: 10.3916 ± 0.0005 Å
• b: 11.3166 ± 0.0007 Å
• c: 25.0748 ± 0.0014 Å
• α: 80.102 ± 0.004°
• β: 79.144 ± 0.004°
• γ: 80.988 ± 0.004°
• Cell volume: 2829.2 ± 0.3 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: 0.0584
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1435
• Weighted residual factors for all reflections included in the refinement: 0.1496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No