Information card for entry 4513731

Structure parameters

• Formula: C80 H112 Cl2 Cr4 Li6 O24
• Calculated formula: C80 H112 Cl2 Cr4 Li6 O24
• SMILES: [Cl]1[Li]2([O]([Cr]3456[OH][Cr]789([O](c%10ccccc%10)[Li]1([OH]29)[O]1CCCC1)[O](c1ccccc1)[Li]1([O](c2ccccc2)[Cr]29([OH]71)([OH]38)[O](c1ccccc1)[Li]1([Cl][Li]3([O]([Cr]7([O](c8ccccc8)[Li]([O]4c4ccccc4)([OH]57)[O]4CCCC4)([OH]2)([OH]69)[OH]13)c1ccccc1)[O]1CCCC1)[O]1CCCC1)[O]1CCCC1)c1ccccc1)[O]1CCCC1.O1CCCC1.O1CCCC1
• 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: 13.639 ± 0.0003 Å
• b: 14.463 ± 0.0003 Å
• c: 14.391 ± 0.0003 Å
• α: 98.203 ± 0.002°
• β: 109.422 ± 0.001°
• γ: 115.869 ± 0.001°
• Cell volume: 2266.23 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.095
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.1781
• Weighted residual factors for all reflections included in the refinement: 0.1862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No