Information card for entry 4067305

Structure parameters

• Formula: C18 H18 Cr N2 O5
• Calculated formula: C18 H18 Cr N2 O5
• SMILES: [Cr]12345(C#[O])(C#[O])(C#[O])[cH]6[c]5(NC(=O)Nc5ccccc5)[cH]4[cH]3[cH]2[cH]16.OCC
• Title of publication: Two New Receptors for Carboxylate Anions with an IR-Active Reporting Group
• Authors of publication: Tian, Xiaohui; Song, Li; Yuan, Yizhong; Lin, Jiaping
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 3
• Pages of publication: 509
• a: 19.4093 ± 0.0018 Å
• b: 6.9993 ± 0.0006 Å
• c: 13.6169 ± 0.0012 Å
• α: 90°
• β: 94.866 ± 0.002°
• γ: 90°
• Cell volume: 1843.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0556
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1376
• Weighted residual factors for all reflections included in the refinement: 0.1423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No