Information card for entry 4340639

Structure parameters

• Formula: C81 H120 Cl Er3 N6 Ni3 O29
• Calculated formula: C81 H120 Cl Er3 N6 Ni3 O29
• SMILES: C[O]1c2cc(cc3c2[O]2[Er]456781[O]1c9c([O]4C)cc(cc9C[N]49Cc%10cc(cc%11c%10[O]%10[Er]%12%13%14%15([O]5[Er]5%16%17%18%19([O](C)c%20cc(cc%21c%20[O]5[Ni]5%20([N](C%21)(CC[N]5(C)C)Cc5cc(cc([O]%13C)c5[O]%12%20)C)([OH]%14%17)[O]=C(O%19)C(C)(C)C)C)[O]5[Ni]%122([N](C3)(CC[N]%12(C)C)Cc2cc(cc([O]%16C)c52)C)([O]=C(O7)C(C)(C)C)[OH]8%18)([OH]6[Ni]19%10([N](CC4)(C)C)[O]=C(O%15)C(C)(C)C)[O]%11C)C)C)C.[O-]Cl(=O)(=O)=O.O.O.O
• Title of publication: Hexanuclear, Heterometallic, Ni3Ln3 Complexes Possessing O-Capped Homo- and Heterometallic Structural Subunits: SMM Behavior of the Dysprosium Analogue.
• Authors of publication: Goura, Joydeb; Guillaume, Rogez; Rivière, Eric; Chandrasekhar, Vadapalli
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 15
• Pages of publication: 7815
• a: 24.964 ± 0.005 Å
• b: 24.964 ± 0.005 Å
• c: 23.036 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 120 ± 0.005°
• Cell volume: 12433 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 165
• Hermann-Mauguin space group symbol: P -3 c 1
• Hall space group symbol: -P 3 2"c
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1421
• Weighted residual factors for all reflections included in the refinement: 0.149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No