Information card for entry 4340635

Structure parameters

• Formula: C81 H120 Cl Dy3 N6 Ni3 O30.5
• Calculated formula: C81 H120 Cl Dy3 N6 Ni3 O30.5
• SMILES: C[O]1c2cc(cc3c2[O]2[Dy]456781[O](C)c1cc(cc9C[N]%10%11Cc%12cc(cc%13c%12[O]%12[Dy]%14%15%16%17([O]5[Dy]5%18%19%20%21([O]%22c%23c(cc(cc%23C[N]%23%24CC[N](C)(C)[Ni]%22%24([O]%15c%15c([O]%14C)cc(cc%15C%23)C)([OH]%16%19)[O]=C(O%21)C(C)(C)C)C)[O]5C)[O](C)c5cc(cc%14C[N]%15(C3)CC[N](C)(C)[Ni]2%15([O]=C(O7)C(C)(C)C)([O]%18c5%14)[OH]8%20)C)([OH]6[Ni]%11%12([O]4c19)([N](CC%10)(C)C)[O]=C(O%17)C(C)(C)C)[O]%13C)C)C)C.[O-]Cl(=O)(=O)=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: 25.048 ± 0.005 Å
• b: 25.048 ± 0.005 Å
• c: 22.985 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 120 ± 0.005°
• Cell volume: 12489 ± 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: 0.0588
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1385
• Weighted residual factors for all reflections included in the refinement: 0.1464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No