Information card for entry 4328520

Structure parameters

• Formula: C17 H13 Cd N5 O7
• Calculated formula: C17 H12 Cd N5 O7
• SMILES: [Cd]123([O]=N(=O)O1)(ON(=O)=O)(O)[n]1cccc4ccc5c(c14)[n]2c(cc5)c1cccc[n]31
• Title of publication: Metal-Ion-Complexing Properties of 2-(Pyrid-2'-yl)-1,10-phenanthroline, a More Preorganized Analogue of Terpyridyl. A Crystallographic, Fluorescence, and Thermodynamic Study
• Authors of publication: Ashley N. Carolan; Amy E. Mroz; Maya El Ojaimi; Donald G. VanDerveer; Randolph P. Thummel; Robert D. Hancock
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 3007 - 3015
• a: 7.494 ± 0.0013 Å
• b: 12.165 ± 0.002 Å
• c: 20.577 ± 0.004 Å
• α: 90°
• β: 96.271 ± 0.007°
• γ: 90°
• Cell volume: 1864.7 ± 0.6 ų
• Cell temperature: 168 ± 2 K
• Ambient diffraction temperature: 168 ± 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: 0.1223
• Residual factor for significantly intense reflections: 0.0786
• Weighted residual factors for significantly intense reflections: 0.1957
• Weighted residual factors for all reflections included in the refinement: 0.2404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No