Information card for entry 7701384

Structure parameters

• Formula: C40 H48 N16 Na2 Ni2 O8
• Calculated formula: C40 H48 N16 Na2 Ni2 O8
• SMILES: [Ni]1234([O]5[Na]678([O](c9c5c(ccc9)C=[N]2C)CC)[O]21c1c([O](CC)[Na]592([N]4=N#N)[O]2[Ni]4([O]69c6c([O]7CC)cccc6C=[N]4C)([N](=Cc4c2c([O]5CC)ccc4)C)(N=N#N)[N]8=N#N)cccc1C=[N]3C)N=N#N
• Title of publication: Substituents Lead to Differences in the Formation of Two Different Butterfly-shaped NiⅡ2DyⅢ2 Clusters: Structures and Multistep Assembly Mechanisms
• Authors of publication: Mo, Kai-Qiang; Zhu, Zhonghong; Wang, Hai-Ling; Ma, Xiong-Feng; Peng, Jin-Mei; Zou, Hua-Hong; Bai, Juan; Liang, Fu-Pei
• Journal of publication: Dalton Transactions
• Year of publication: 2019
• a: 24.989 ± 0.006 Å
• b: 11.319 ± 0.003 Å
• c: 20.032 ± 0.005 Å
• α: 90°
• β: 123.044 ± 0.003°
• γ: 90°
• Cell volume: 4750 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0659
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No