Information card for entry 4341933

Structure parameters

• Formula: C22 H34 Ca2 N2 O14
• Calculated formula: C22 H34 Ca2 N2 O14
• SMILES: [Ca+2].[O-]C(=O)CN(CC(=O)[O-])Cc1ccccc1.O.O.O
• Title of publication: Ca K-Edge XAS as a Probe of Calcium Centers in Complex Systems.
• Authors of publication: Martin-Diaconescu, Vlad; Gennari, Marcello; Gerey, Bertrand; Tsui, Emily; Kanady, Jacob; Tran, Rosalie; Pécaut, Jacques; Maganas, Dimitrios; Krewald, Vera; Gouré, Eric; Duboc, Carole; Yano, Junko; Agapie, Theodor; Collomb, Marie-Noelle; DeBeer, Serena
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 4
• Pages of publication: 1283 - 1292
• a: 16.8494 ± 0.0006 Å
• b: 9.8491 ± 0.0004 Å
• c: 8.321 ± 0.0004 Å
• α: 90°
• β: 92.118 ± 0.004°
• γ: 90°
• Cell volume: 1379.94 ± 0.1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No