Information card for entry 7011126

Structure parameters

• Formula: C29 H33 N5 Ni2 O5 S
• Calculated formula: C29 H33 N5 Ni2 O5 S
• SMILES: [Ni]1234([O]5[Ni]67([O]=C(O1)C)([O]2C(=[O]6)C)[N](Cc1c5c(cc(c1)C)C=[N]4CCc1[n]3cccc1)(CCc1[n]7cccc1)C)N=C=S
• Title of publication: The systematic generation of monodentate bridging ethanoates in dinuclear nickel(II) complexes of asymmetric compartmental ligands
• Authors of publication: Adams, Harry; Clunas, Scott; Fenton, David E.; Spey, Sharon E.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 3
• Pages of publication: 441 - 448
• a: 8.9671 ± 0.0009 Å
• b: 12.3749 ± 0.0013 Å
• c: 14.4668 ± 0.0015 Å
• α: 97.539 ± 0.002°
• β: 98.507 ± 0.002°
• γ: 100.836 ± 0.002°
• Cell volume: 1538.3 ± 0.3 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: 0.0867
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1574
• Weighted residual factors for all reflections included in the refinement: 0.1868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No