Information card for entry 4506258

Structure parameters

• Formula: C28 H60 Cu2 N10 Ni3 O6 S4
• Calculated formula: C28 H60 Cu2 N10 Ni3 O6 S4
• Title of publication: Discussion of Planarity of Molecular Structures Using Novel Pentanuclear Cu/Ni Complexes as an Example
• Authors of publication: Buvaylo, Elena A.; Nesterova, Oksana V.; Kokozay, Vladimir N.; Vassilyeva, Olga Yu.; Skelton, Brian W.; Boča, Roman; Nesterov, Dmytro S.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 6
• Pages of publication: 3200
• a: 12.033 ± 0.004 Å
• b: 14.992 ± 0.004 Å
• c: 12.409 ± 0.004 Å
• α: 90°
• β: 99.436 ± 0.009°
• γ: 90°
• Cell volume: 2208.3 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1889
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.1574
• Goodness-of-fit parameter for all reflections included in the refinement: 0.888
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No