Information card for entry 7039417

Structure parameters

• Formula: C48 H146 B60 Co3 O22
• Calculated formula: C32 H106 B60 Co3 O18
• SMILES: [BH]1234[BH]567[BH]89%10[BH]%11%12%13[BH]%14%158[BH]8%16%11[BH]%111([C]3%138([C]259%12C(=O)O[Co]12([O]=C(O[Co]35([O]=C([C]89%12%13[C]%17%18%19(C)[BH]%20%218[BH]8%229[BH]9%23%12[BH]%12%13%17[BH]%13%17%23[BH]%23%229[BH]9%218[BH]8%18%20[BH]%19%12%13[BH]%17%2398)O1)([OH2]2)OC(=[O][Co](OC(=O)[C]1289[BH]%12%13%17[BH]%18%191[BH]1%202[BH]2%218[BH]8%22%20[BH]%20%191[BH]1%13%18[BH]%13%18%12[BH]28([C]9%17%21%13C)[BH]%22%201%18)([O]=C([C]1289[C]%12%13%17(C)[BH]%18%191[BH]1%202[BH]2%218[BH]89%12[BH]9%12%21[BH]%21%202[BH]2%191[BH]1%13%18[BH]%1789[BH]%12%2121)O3)([OH2])([OH2]5)[O](CC)CC)[C]1235[BH]89%12[BH]%13%171[BH]1%182[BH]2%193[BH]3%20%18[BH]%18%171[BH]19%13[BH]9%138[BH]23([BH]%20%1819)[C]5%12%19%13C)[C]1235[BH]89%12[BH]%13%171[BH]1%182[BH]2%193[BH]3%20%18[BH]%18%171[BH]19%13[BH]9%138[BH]23([BH]%20%1819)[C]5%12%19%13C)([OH2])[O](CC)CC)C)[BH]146[BH]7%10%14[BH]%15%16%111
• Title of publication: Carving a 1D Co(II)-carboranylcarboxylate system by using organic solvents to create stable trinuclear molecular analogues: complete structural and magnetic studies.
• Authors of publication: Fontanet, Mònica; Rodríguez, Montserrat; Fontrodona, Xavier; Romero, Isabel; Teixidor, Francesc; Viñas, Clara; Aliaga-Alcalde, Núria
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 27
• Pages of publication: 10916 - 10927
• a: 14.42 ± 0.009 Å
• b: 14.806 ± 0.01 Å
• c: 15.656 ± 0.01 Å
• α: 63.006 ± 0.012°
• β: 73.533 ± 0.013°
• γ: 67.443 ± 0.011°
• Cell volume: 2726 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.245
• Residual factor for significantly intense reflections: 0.1006
• Weighted residual factors for significantly intense reflections: 0.2177
• Weighted residual factors for all reflections included in the refinement: 0.2687
• Goodness-of-fit parameter for all reflections included in the refinement: 0.768
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No