Information card for entry 4313931

Structure parameters

• Formula: C21 H21 Cd N7 O7
• Calculated formula: C21 H21 Cd N7 O7
• SMILES: [Cd]1234([n]5ccc(cc5Nc5[n]2c(=Nc2[n]4ccc(c2)C)c2c5cccc2)C)([O]=N(=O)O1)ON(=[O]3)=O.OC
• Title of publication: Fluxional Behavior of a Cadmium Zwitterion Complex: Proton Transport and Tautomerism in Methylene Chloride Solution
• Authors of publication: Oren P. Anderson; Agnete la Cour; Andrew Berg; Andrew D. Garrett; Mark Wicholas
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 4513 - 4515
• a: 10.517 ± 0.002 Å
• b: 10.704 ± 0.002 Å
• c: 11.349 ± 0.003 Å
• α: 69.288 ± 0.004°
• β: 82.681 ± 0.005°
• γ: 79.189 ± 0.009°
• Cell volume: 1171.2 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.038
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No