Information card for entry 7223518

Structure parameters

• Formula: C45 H52 Br2 Co N3 O9
• Calculated formula: C45 H52 Br2 Co N3 O9
• SMILES: Brc1cc(OC)c2O[Co]345(Oc6c([N]4=Cc2c1)cc1ccccc1c6)Oc1c(OC)cc(Br)cc1C=[N]5c1cc2ccccc2cc1O3.[NH+](CC)(CC)CC.OC.OC.OC
• Title of publication: Isoskeletal Schiff base polynuclear coordination clusters: synthetic and theoretical aspects
• Authors of publication: Griffiths, Kieran; Dokorou, Vassiliki N.; Spencer, John; Abdul-Sada, Alaa; Vargas, Alfredo; Kostakis, George E.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 5
• Pages of publication: 704
• a: 13.059 ± 0.0008 Å
• b: 22.7258 ± 0.0011 Å
• c: 15.4472 ± 0.0013 Å
• α: 90°
• β: 109.616 ± 0.008°
• γ: 90°
• Cell volume: 4318.3 ± 0.5 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• 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: 0.1023
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No