Information card for entry 7038323

Structure parameters

• Formula: C84 H68 Cl4 F12 N16 Ni4 O10
• Calculated formula: C84 H68 Cl4 F12 N16 Ni4 O10
• SMILES: C12(c3cccc[n]3[Ni]3456[O]1[Ni]17(N=C=Nc8cc(c(cc8)Cl)C(F)(F)F)([n]8ccccc28)[n]2ccccc2C([O]57[Ni]257([n]8c(C9(c%10cccc[n]%10[Ni]%10([n]%11ccccc%11C([O]67%10)(O)c6[n]2cccc6)(N=C=Nc2cc(c(cc2)Cl)C(F)(F)F)([N]4=C=Nc2cc(c(cc2)Cl)C(F)(F)F)[O]59)OCC)cccc8)[N]1=C=Nc1cc(c(cc1)Cl)C(F)(F)F)(O)c1[n]3cccc1)OCC.OCC.OCC
• Title of publication: μ1,1-R-phenylcyanamido bridges as a new safe synthetic strategy for ferromagnetic molecular clusters.
• Authors of publication: Speed, Saskia; Casanovas, Berta; Vicente, Ramon
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 12
• Pages of publication: 5395 - 5403
• a: 11.4251 ± 0.0011 Å
• b: 13.5149 ± 0.0012 Å
• c: 14.9081 ± 0.0014 Å
• α: 70.643 ± 0.004°
• β: 84.372 ± 0.004°
• γ: 84.46 ± 0.004°
• Cell volume: 2156.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1205
• Residual factor for significantly intense reflections: 0.0891
• Weighted residual factors for significantly intense reflections: 0.1699
• Weighted residual factors for all reflections included in the refinement: 0.1859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No