Information card for entry 4307596

Structure parameters

• Formula: C78 H62 N6 Ni2 O14
• Calculated formula: C78 H62 N6 Ni2 O14
• SMILES: Oc1c(C2=[O][Ni]34(OC(=C2)c2c(O)c(ccc2)C2=CC(=[O][Ni]5([O]=C(c6c(O)cccc6)C=C(O5)c5c(O)c(ccc5)C(=CC(=[O]4)c4c(O)cccc4)O3)(O2)([n]2ccccc2)[n]2ccccc2)c2c(O)cccc2)([n]2ccccc2)[n]2ccccc2)cccc1.c1ccccn1.c1ccccn1
• Title of publication: Novel Linear Transition Metal Clusters of a Heptadentate Bis-β-diketone Ligand
• Authors of publication: Guillem Aromí; Patrick Gamez; J. Krzystek; Huub Kooijman; Anthony L. Spek; Elizabeth J. MacLean; Simon J. Teat; Harriott Nowell
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 2519 - 2529
• a: 8.929 ± 0.002 Å
• b: 11.205 ± 0.002 Å
• c: 17.579 ± 0.006 Å
• α: 103.625 ± 0.015°
• β: 90.17 ± 0.015°
• γ: 106.18 ± 0.02°
• Cell volume: 1637.1 ± 0.8 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0619
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No