Information card for entry 7012129

Structure parameters

• Formula: C46 H76 N6 Ni5 O16
• Calculated formula: C46 H76 N6 Ni5 O16
• SMILES: [Ni]12345[O]=C(C)O[Ni]678([O]=C(C)O[Ni]9%10%11([OH]%12[Ni]%13%14%15([O]=C(C)O[Ni]%16%12([O]9C(=[O]1)C)(OC(=[O]%10)C)[O]%13c1c(cc(C)cc1C[N]%14(CC)CC[N]%15(C)C)C=[N]%16CC)[O]=C([O]6%11)C)[OH]38)[O]2c1c(cc(C)cc1C[N]5(CC)CC[N]4(C)C)C=[N]7CC
• Title of publication: The assembly of pentanuclear nickel(ii) complexes from asymmetric compartmental ligands and bearing ??3-OH bridgesElectronic supplementary information (ESI) available: the molecular structure and crystallographic details for compound 3. See http://www.rsc.org/suppdata/dt/b2/b207631b/
• Authors of publication: Adams, Harry; Clunas, Scott; Fenton, David E.; Towers, David N.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 21
• Pages of publication: 3933
• a: 16.1749 ± 0.0015 Å
• b: 20.2038 ± 0.0018 Å
• c: 22.63 ± 0.002 Å
• α: 63.504 ± 0.002°
• β: 85.667 ± 0.002°
• γ: 89.991 ± 0.002°
• Cell volume: 6595 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1457
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1363
• Weighted residual factors for all reflections included in the refinement: 0.159
• Goodness-of-fit parameter for all reflections included in the refinement: 0.635
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No