Information card for entry 7045458

Structure parameters

• Formula: C41 H32 Co N2 O P2 S2
• Calculated formula: C41 H32 Co N2 O P2 S2
• SMILES: [Co]1([P](c2c3Oc4c([P]1(c1ccccc1)c1ccccc1)cccc4C(c3ccc2)(C)C)(c1ccccc1)c1ccccc1)(N=C=S)N=C=S
• Title of publication: A new series of tetrahedral Co(ii) complexes [CoLX₂] (X = NCS, Cl, Br, I) manifesting single-ion magnet features.
• Authors of publication: Mondal, Amit Kumar; Sundararajan, Mahesh; Konar, Sanjit
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 11
• Pages of publication: 3745 - 3754
• a: 9.5642 ± 0.0008 Å
• b: 10.6421 ± 0.0009 Å
• c: 18.4548 ± 0.0016 Å
• α: 90.493 ± 0.004°
• β: 101.033 ± 0.004°
• γ: 99.395 ± 0.004°
• Cell volume: 1817.4 ± 0.3 ų
• Cell temperature: 177 ± 2 K
• Ambient diffraction temperature: 177 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.086
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No