Information card for entry 4349776

Structure parameters

• Common name: 5
• Chemical name: Co-pybox-DiMe-pTol
• Formula: C46 H53 Cl2 Co N7 O12
• Calculated formula: C46 H53 Cl2 Co N7 O12
• SMILES: [Co]1234([N]5C(C)(C)COC=5c5[n]1c(cc(c5)c1ccc(cc1)C)C1OCC([N]2=1)(C)C)[N]1=C(OCC1(C)C)c1[n]3c(C2OCC([N]4=2)(C)C)cc(c1)c1ccc(cc1)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC
• Title of publication: Probing the influence of molecular symmetry on the magnetic anisotropy of octahedral cobalt(ii) complexes
• Authors of publication: Ding, Zhong-Yu; Meng, Yin-Shan; Xiao, Yi; Zhang, Yi-Quan; Zhu, Yuan-Yuan; Gao, Song
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 11
• Pages of publication: 1909
• a: 16.0297 ± 0.0006 Å
• b: 16.823 ± 0.0006 Å
• c: 19.7681 ± 0.0008 Å
• α: 90°
• β: 109.738 ± 0.001°
• γ: 90°
• Cell volume: 5017.6 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 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: 0.092
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1671
• Weighted residual factors for all reflections included in the refinement: 0.1923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No