Information card for entry 1511823

Structure parameters

• Formula: C12 H20 Cd N6 O6
• Calculated formula: C12 H20 Cd N6 O6
• SMILES: [Cd]1234(OC(=O)[C@@H]([NH2]2)Cc2[n]3c[nH]c2)OC(=O)[C@@H]([NH2]1)Cc1[n]4c[nH]c1.O.O
• Title of publication: Electron Paramagnetic Resonance Spectroscopic Study of Copper Hopping in Doped Bis(l-histidinato)cadmium Dihydrate.
• Authors of publication: Colaneri, Michael J.; Vitali, Jacqueline; Kirschbaum, Kristin
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2013
• Journal volume: 117
• Journal issue: 16
• Pages of publication: 3414 - 3427
• a: 7.3625 ± 0.0003 Å
• b: 7.3625 ± 0.0003 Å
• c: 30.591 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1658.23 ± 0.11 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0252
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.0624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.197
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No