Information card for entry 1518850

Structure parameters

• Formula: C80 H56 N4 Ni2 O9.5
• Calculated formula: C80 H56 N4 Ni2 O9.5
• SMILES: [Ni]12([O]=C(O[Ni]([O]=C(O1)c1c3ccccc3cc3c1cccc3)(OC(=O)c1c3ccccc3cc3ccccc13)([OH2]2)([n]1ccccc1)[n]1ccccc1)c1c2c(cccc2)cc2ccccc12)(OC(=O)c1c2ccccc2cc2ccccc12)([n]1ccccc1)[n]1ccccc1.O
• Title of publication: Microwave and solvothermal methods for the synthesis of nickel and ruthenium complexes with 9-anthracene carboxylate ligand
• Authors of publication: Cortijo, Miguel; Delgado-Martínez, Patricia; González-Prieto, Rodrigo; Herrero, Santiago; Jiménez-Aparicio, Reyes; Perles, Josefina; Priego, José L.; Torres, M. R.
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2015
• Journal volume: 424
• Pages of publication: 176 - 185
• a: 16.91 ± 0.003 Å
• b: 19.838 ± 0.005 Å
• c: 22.694 ± 0.005 Å
• α: 112.072 ± 0.004°
• β: 98.823 ± 0.005°
• γ: 97.444 ± 0.005°
• Cell volume: 6824 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.3344
• Residual factor for significantly intense reflections: 0.1118
• Weighted residual factors for significantly intense reflections: 0.2388
• Weighted residual factors for all reflections included in the refinement: 0.3626
• Goodness-of-fit parameter for all reflections included in the refinement: 0.902
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No