Information card for entry 4342493

Structure parameters

• Formula: C16 H16 N2 O4
• Calculated formula: C16 H16 N2 O4
• SMILES: Oc1ccccc1C(=O)NCCNC(=O)c1ccccc1O
• Title of publication: Alkali-Metal-Ion-Directed Self-Assembly of Redox-Active Manganese(III) Supramolecular Boxes.
• Authors of publication: González-Riopedre, Gustavo; Bermejo, Manuel R.; Fernández-García, M Isabel; González-Noya, Ana M; Pedrido, Rosa; Rodríguez-Doutón, M Jesús; Maneiro, Marcelino
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 6
• Pages of publication: 2512 - 2521
• a: 6.545 ± 0.003 Å
• b: 6.964 ± 0.003 Å
• c: 15.297 ± 0.008 Å
• α: 94.31 ± 0.008°
• β: 94.205 ± 0.01°
• γ: 95.464 ± 0.016°
• Cell volume: 689.8 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1256
• Residual factor for significantly intense reflections: 0.0708
• Weighted residual factors for significantly intense reflections: 0.1799
• Weighted residual factors for all reflections included in the refinement: 0.2117
• Goodness-of-fit parameter for all reflections included in the refinement: 0.884
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No