Information card for entry 1558869

Structure parameters

• Formula: C12 H12 Ca N2 O10
• Calculated formula: C12 H12 Ca N2 O10
• SMILES: [Ca]([OH2])([OH2])([O]1c2ccc(N(=O)=O)cc2)[O](c2ccc(N(=O)=O)cc2)[Ca]1([OH2])([OH2])(Oc1ccc(N(=O)=O)cc1)Oc1ccc(N(=O)=O)cc1.O.O.O.O
• Title of publication: Accelerated Reduction of 4-Nitrophenol: Bridging Interaction Outplays Reducing Power in the Model Nanoparticle-Catalyzed Reaction
• Authors of publication: Shirin, Shana; Roy, Soumendu; Rao, Anish; Pillai, Pramod P.
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2020
• Journal volume: 124
• Journal issue: 35
• Pages of publication: 19157 - 19165
• a: 13.1605 ± 0.0012 Å
• b: 3.6268 ± 0.0003 Å
• c: 16.9855 ± 0.0015 Å
• α: 90°
• β: 93.414 ± 0.005°
• γ: 90°
• Cell volume: 809.29 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0408
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No