Information card for entry 4505507

Structure parameters

• Formula: C38 H29 Co N6 O9
• Calculated formula: C38 H26 Co N6 O9
• SMILES: c12cccc3[n]2[Co]24(N(C1=O)c1ccc(cc1)O)([n]1c(cccc1C(=O)N4c1ccc(cc1)O)C(=O)N2c1ccc(cc1)O)N(C3=O)c1ccc(cc1)O.O
• 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: 13.948 ± 0.005 Å
• b: 13.948 ± 0.005 Å
• c: 13.771 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2679.1 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.0684
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1281
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No