Information card for entry 7713976

Structure parameters

• Formula: C33 H45 Br2 Co N3 O
• Calculated formula: C33 H45 Br2 Co N3 O
• SMILES: Br[Co]12(Br)[N](c3c(cccc3C(C)C)C(C)C)=C(c3[n]2c(C(=[N]1c1c(cccc1C(C)C)C(C)C)C)ccc3)C.O
• Title of publication: Field Induced Single Ion Magnet Behavior in CoII Complexes in Distorted Square Pyramidal Geometry
• Authors of publication: Dey, Atanu; Ali, Junaid; MOORTHY, SHRUTI; Flores-Gonzalez, Jessica; Pointillart, Fabrice; Singh, Saurabh Kumar; Chandrasekhar, Vadapalli
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 8.705 ± 0.0004 Å
• b: 10.0376 ± 0.0006 Å
• c: 20.8391 ± 0.0008 Å
• α: 83.553 ± 0.004°
• β: 88.087 ± 0.004°
• γ: 65.722 ± 0.005°
• Cell volume: 1649.17 ± 0.15 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1226
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1558
• Weighted residual factors for all reflections included in the refinement: 0.1761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No