Information card for entry 4513728

Structure parameters

• Formula: C78 H94 Cr3 Li3 O17
• Calculated formula: C78 H93 Cr3 Li3 O17
• SMILES: c1(ccccc1)[O]([Li]1([O]2CCCC2)[O]2CCCC2)[Cr]23456([O]7[Cr]894([O]6c4ccccc4)([O]2[Cr]578([O]9c2ccccc2)([O]3c2ccccc2)([O]([Li]2([O]3CCCC3)[O]3CCCC3)c3ccccc3)[O]2c2ccccc2)([O](c2ccccc2)[Li]2([O]3CCCC3)[O]3CCCC3)[O]2c2ccccc2)[O]1c1ccccc1
• 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: 31.8702 ± 0.0005 Å
• b: 31.8702 ± 0.0005 Å
• c: 31.8702 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 32370.9 ± 0.9 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 220
• Hermann-Mauguin space group symbol: I -4 3 d
• Hall space group symbol: I -4bd 2c 3
• Residual factor for all reflections: 0.0965
• Residual factor for significantly intense reflections: 0.0809
• Weighted residual factors for significantly intense reflections: 0.1543
• Weighted residual factors for all reflections included in the refinement: 0.1607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.203
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No