Information card for entry 4321331

Structure parameters

• Common name: HtBuDATI
• Formula: C23 H27 N3 O2 S
• Calculated formula: C23 H27 N3 O2 S
• SMILES: N(=c1\cccccc1NC(C)(C)C)\S(=O)(=O)c1cccc2c(N(C)C)cccc12
• Title of publication: Aminotroponiminates as Ligands for Potential Metal-Based Nitric Oxide Sensors
• Authors of publication: Katherine J. Franz; Nisha Singh; Bernhard Spingler; Stephen J. Lippard
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 4081 - 4092
• a: 14.0535 ± 0.0004 Å
• b: 13.722 ± 0.0003 Å
• c: 11.398 ± 0.0002 Å
• α: 90°
• β: 106.057 ± 0.001°
• γ: 90°
• Cell volume: 2112.26 ± 0.09 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0265
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No