Information card for entry 4003125

Structure parameters

• Formula: C30 H34 Cl2 N4 Ni O2
• Calculated formula: C30 H34 Cl2 N4 Ni O2
• SMILES: [Ni]12(Cl)(Cl)(ON(c3[n]1cc(cc3)c1ccccc1)C(C)(C)C)ON(c1[n]2cc(cc1)c1ccccc1)C(C)(C)C
• Title of publication: A New S = 0 ⇄ S = 2 “Spin-Crossover” Scenario Found in a Nickel(II) Bis(nitroxide) System
• Authors of publication: Homma, Yuta; Ishida, Takayuki
• Journal of publication: Chemistry of Materials
• Year of publication: 2018
• Journal volume: 30
• Journal issue: 6
• Pages of publication: 1835
• a: 13.5301 ± 0.0018 Å
• b: 16.485 ± 0.002 Å
• c: 13.905 ± 0.002 Å
• α: 90°
• β: 98.2146 ± 0.0011°
• γ: 90°
• Cell volume: 3069.6 ± 0.7 ų
• Cell temperature: 400 K
• Ambient diffraction temperature: 400 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.196
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No