Information card for entry 4315256

Structure parameters

• Formula: C37 H32 B2 Cl5 Fe N8 O
• Calculated formula: C37 H32 B2 Cl5 Fe N8 O
• SMILES: [Fe]12(Cl)(Cl)([O]3[B](n4[n]1ccc4)(n1[n]([B]3(n3[n]2ccc3)c2ccccc2)c(cc1)c1ccccc1)c1ccccc1)[n]1[nH]c(cc1)c1ccccc1.C(Cl)(Cl)Cl
• 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: 9.3421 ± 0.0008 Å
• b: 12.5641 ± 0.001 Å
• c: 18.4784 ± 0.0014 Å
• α: 70.575 ± 0.006°
• β: 77.218 ± 0.006°
• γ: 86.521 ± 0.007°
• Cell volume: 1994.6 ± 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: 0.1112
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No