Information card for entry 7036811

Structure parameters

• Formula: C74 H104 Cl Ho5 N8 O31.5
• Calculated formula: C74 H104 Cl Ho5 N8 O31.5
• SMILES: c12C=[N]3NC(C)=[O][Ho]45673([O]38Cc9c%10c(cc(c9)C)C=[N]9NC(C)=[O][Ho]%11%12%13%149([O]%10[Ho]9%10%15%16%173[O]3c%18c%19C=[N]%20NC(=[O][Ho]%2183%20([O]4%10Cc3c4[O]%15[Ho]8%10%15([N](=Cc4cc(c3)C)NC(C)=[O]8)([O]%139Cc(cc(c1)C)c2[O]5%16)([O]=C(C(C)(C)C)[O]%11%10)([O]=C(C(C)(C)C)O%15)[O]%12%17Cc%18cc(c%19)C)([O]7C(C(C)(C)C)=[O]6)[O]=C(C(C)(C)C)O%21)C)[O]=C(O%14)C(C)(C)C)(OC(=O)C(C)(C)C)[OH2].[Cl-].O.O.O.O.O.O.O
• Title of publication: Pentanuclear [2.2] spirocyclic lanthanide(iii) complexes: slow magnetic relaxation of the Dy(III) analogue.
• Authors of publication: Biswas, Sourav; Das, Sourav; van Leusen, Jan; Kögerler, Paul; Chandrasekhar, Vadapalli
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 44
• Pages of publication: 19282 - 19293
• a: 40.446 ± 0.005 Å
• b: 40.446 ± 0.005 Å
• c: 11.94 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 19532 ± 9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.1009
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1536
• Weighted residual factors for all reflections included in the refinement: 0.1799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No