Information card for entry 7014290

Structure parameters

• Formula: C29 H40 N6 Ni2 O7 S
• Calculated formula: C29 H40 N6 Ni2 O7 S
• SMILES: [Ni]12345[O]6[Ni]7([O]=C(O1)C)([O]2C(=[O]3)C)([n]1c[nH]cc1CC[N]7=Cc1c6c(cc(c1)C)C[N]4(CCc1[n]5cccc1)C)N=C=S.CO.CO
• Title of publication: The systematic generation of monodentate bridging ethanoates in dinuclear nickel(II) complexes of asymmetric compartmental ligands
• Authors of publication: Harry Adams; Scott Clunas; David E. Fenton; Sharon E. Spey
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2002
• Journal issue: 3
• Pages of publication: 441 - 448
• a: 10.3584 ± 0.0018 Å
• b: 11.608 ± 0.002 Å
• c: 14.529 ± 0.003 Å
• α: 93.728 ± 0.004°
• β: 96.545 ± 0.003°
• γ: 111.481 ± 0.003°
• Cell volume: 1604.2 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0795
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1447
• Weighted residual factors for all reflections included in the refinement: 0.168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No