Information card for entry 1513018

Structure parameters

• Formula: C31 H37 N7 Ni O10
• Calculated formula: C31 H37 N7 Ni O10
• SMILES: [Ni]12(OC(=O)c3[n]2c(cc(O)c3)C(=O)O1)([OH2])([n]1ccc(cc1)C1=N(=O)C(C)(C)C([N]1=O)(C)C)[n]1ccc(cc1)C1=N(=O)C(C([N]1=O)(C)C)(C)C
• Title of publication: Synthesis, crystal structures and magneto-structural correlations study of three 3d metal-radical heterospin complexes
• Authors of publication: Yuan-Yuan Gao; Ming-Fang Yang; Ning Han, Yue Ma; Ya-Li Wang; Yu-Zhang Tong; Qing-Lun Wang; Li-Cun Li; Dai-Zheng Liao
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 397
• Pages of publication: 32 - 37
• a: 13.169 ± 0.002 Å
• b: 10.2444 ± 0.0016 Å
• c: 24.607 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3319.7 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1309
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No