Information card for entry 1565799

Structure parameters

• Formula: C42 H38 N2 Ni O13
• Calculated formula: C42 H38 N2 Ni O13
• SMILES: [Ni]([OH2])([OH2])(OC(=O)CCN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc34)[C@@H]2C1=O)(OC(=O)CCN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc34)[C@@H]2C1=O)[OH2][Ni]([OH2])([OH2])(OC(=O)CCN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc34)[C@@H]2C1=O)(OC(=O)CCN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc34)[C@@H]2C1=O)[OH2].O.O.O.O
• Title of publication: Metal complexes based on substituted aliphatic acid derived from a Diels-Alder adduct: Synthesis and potential ratiometric luminescent temperature sensor of d10 complex
• Authors of publication: Azmi, Nurul I.; Zhan, Shun-Ze; Li, Jing-Hong; Razali, Mohd. R.
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2019
• Journal volume: 498
• Pages of publication: 119167
• a: 45.37 ± 0.04 Å
• b: 11.881 ± 0.012 Å
• c: 8.205 ± 0.008 Å
• α: 90°
• β: 94.623 ± 0.015°
• γ: 90°
• Cell volume: 4408 ± 7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0959
• Residual factor for significantly intense reflections: 0.0705
• Weighted residual factors for significantly intense reflections: 0.2195
• Weighted residual factors for all reflections included in the refinement: 0.2498
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No