Information card for entry 4335743

Structure parameters

• Formula: C50 H50 B2 Mn N6
• Calculated formula: C50 H50 B2 Mn N6
• SMILES: [B]12(c3cccc[n]3[Mn]34([n]5c1cccc5)([n]1c2cccc1)[n]1c([B](c2cccc[n]32)(c2[n]4cccc2)c2ccc(cc2)C(C)(C)C)cccc1)c1ccc(C(C)(C)C)cc1
• Title of publication: Tris(2-pyridylborate) (Tpyb) Metal Complexes: Synthesis, Characterization, and Formation of Extrinsically Porous Materials with Large Cylindrical Channels
• Authors of publication: Chengzhong Cui; Patrick R. Shipman; Roger A. Lalancette; Frieder Jäkle
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 9440 - 9448
• a: 35.6133 ± 0.0004 Å
• b: 35.6133 ± 0.0004 Å
• c: 10.0346 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 11021.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No