Information card for entry 7706991

Structure parameters

• Formula: C42 H78 Cl4 N4 Ni4 O13
• Calculated formula: C42 H78 Cl4 N4 Ni4 O13
• SMILES: [Ni]1234([Cl][Ni]567([O]8[Ni]9%10([Cl][Ni]%11([N](O)=Cc%12c([O]1%11)c(cc(c%12)C(C)(C)C)C[N]4(C)CC([O]3C)OC)([O]59C)([O]26C)[OH]C)(Cl)[O](C(OC)C[N]%10(C)Cc1cc(cc(c81)C=[N]7O)C(C)(C)C)C)[OH]C)Cl.O(CC)CC
• Title of publication: The structural manipulation of a series of Ni₄ defective dicubanes: Synthesis, X-ray Structures, Magnetic and Computational analyses.
• Authors of publication: Woodhouse, Sidney S.; Dais, Tyson N.; Payne, Emily H.; Singh, Mukesh K.; Brechin, Euan K.; Plieger, Paul G.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 15
• Pages of publication: 5318 - 5326
• a: 10.1613 ± 0.0011 Å
• b: 20.497 ± 0.002 Å
• c: 25.796 ± 0.003 Å
• α: 90°
• β: 91.181 ± 0.006°
• γ: 90°
• Cell volume: 5371.6 ± 1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2708
• Residual factor for significantly intense reflections: 0.0941
• Weighted residual factors for significantly intense reflections: 0.1953
• Weighted residual factors for all reflections included in the refinement: 0.2527
• Goodness-of-fit parameter for all reflections included in the refinement: 0.863
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No