Information card for entry 4331037

Structure parameters

• Formula: C35 H43 Cl2 Co3 N4 O15 Y
• Calculated formula: C35 H43 Cl2 Co3 N4 O15 Y
• SMILES: [Co]12345[O]6([Co]789%10[O]2([Co]2([O]1([Y]1%116([O]72Cc2[n]%10cccc2)([O]=C(O8)C)([O]=C(O1)C)[O]=C(O%11)C)Cc1[n]5cccc1)([O]=C(O3)C)(OC(=O)C)[OH2])Cc1[n]9cccc1)Cc1[n]4cccc1.C(Cl)Cl
• Title of publication: General One-Step Self-Assembly of Isostructural Intermetallic CoII3LnIII Cubane Aggregates
• Authors of publication: Pei Wang; Santiranjan Shannigrahi; Nikolai L. Yakovlev; T. S. Andy Hor
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 12059 - 12061
• a: 10.7835 ± 0.001 Å
• b: 10.7971 ± 0.001 Å
• c: 18.7983 ± 0.0018 Å
• α: 105.025 ± 0.001°
• β: 92.891 ± 0.002°
• γ: 90.056 ± 0.002°
• Cell volume: 2111 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0551
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No