Information card for entry 4505505

Structure parameters

• Formula: C44 H42 Co N6 Na O10
• Calculated formula: C44 H42 Co N6 Na O10
• SMILES: c12cccc3C(=O)N(c4ccc(cc4)OC)[Co]45([n]23)(N(C1=O)c1ccc(cc1)OC)[n]1c(cccc1C(=O)N5c1ccc(cc1)OC)C(=O)N4c1ccc(cc1)OC.CO.CO.[Na+]
• Title of publication: Co3±Based Building Blocks with Appended Phenol and Catechol Groups: Examples of Placing Hydrogen-Bond Donors and Acceptors in a Single Molecule
• Authors of publication: Ali, Afsar; Hundal, Geeta; Gupta, Rajeev
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 3
• Pages of publication: 1308
• a: 13.9491 ± 0.0007 Å
• b: 18.6397 ± 0.0007 Å
• c: 16.798 ± 0.0014 Å
• α: 90°
• β: 101.633 ± 0.007°
• γ: 90°
• Cell volume: 4277.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1025
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.1811
• Weighted residual factors for all reflections included in the refinement: 0.1976
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No