Information card for entry 7240393

Structure parameters

• Chemical name: [Ni(phpyNO)2(NCS)2]
• Formula: C32 H34 N6 Ni O2 S2
• Calculated formula: C32 H34 N6 Ni O2 S2
• Title of publication: An indication of spin-transition accompanied by an order-disorder structural transformation in [Ni(phpyNO)2(NCS)2] (phpyNO = tert-butyl 5-phenyl-2-pyridyl nitroxide)
• Authors of publication: Kyoden, Yukiya; Ishida, Takayuki
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 27
• Pages of publication: 16009 - 16015
• a: 17.0732 ± 0.0019 Å
• b: 19.194 ± 0.003 Å
• c: 20.667 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6772.6 ± 1.6 ų
• Cell temperature: 400 K
• Ambient diffraction temperature: 400 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1954
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No