Information card for entry 4513727

Structure parameters

• Formula: C72 H90 Cr2 Li4 O16
• Calculated formula: C72 H90 Cr2 Li4 O16
• SMILES: c1(ccccc1)[O]1[Cr]2([OH]([Li]13[O]1CCCC1)[Cr]([OH]2[Li]12[O]4CCCC4)([O]3c3ccccc3)([O]1c1ccccc1)([O]([Li]1([O]3CCCC3)[O]3CCCC3)c3ccccc3)[O]3c4ccccc4)([O]2c2ccccc2)([O]1c1ccccc1)[O]([Li]3([O]1CCCC1)[O]1CCCC1)c1ccccc1
• Title of publication: Mixed Metal Multinuclear Cr(III) Cage Compounds and Coordination Polymers Based on Unsubstituted Phenolate: Design, Synthesis, Mechanism, and Properties
• Authors of publication: Crochet, Aurélien; Brog, Jean-Pierre; Fromm, Katharina M.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2016
• Journal volume: 16
• Journal issue: 1
• Pages of publication: 189
• a: 15.3093 ± 0.0005 Å
• b: 13.7569 ± 0.0003 Å
• c: 17.2503 ± 0.0006 Å
• α: 90°
• β: 106.529 ± 0.003°
• γ: 90°
• Cell volume: 3482.93 ± 0.19 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0887
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.2096
• Weighted residual factors for all reflections included in the refinement: 0.2175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No