Information card for entry 7705793

Structure parameters

• Formula: C21 H16 N2 O2
• Calculated formula: C21 H16 N2 O2
• SMILES: O=C(OCC)c1ccc(c2c3c(nccc3)c3ncccc3c2)cc1
• Title of publication: A valence tautomeric cobalt-dioxolene complex with an anchoring group for prospective chemical grafting to metal oxides.
• Authors of publication: Mörtel, Max; Seller, Michael; Heinemann, Frank W.; Khusniyarov, Marat M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 48
• Pages of publication: 17532 - 17536
• a: 10.9 ± 0.0004 Å
• b: 10.3872 ± 0.0003 Å
• c: 15.0631 ± 0.0005 Å
• α: 90°
• β: 102.886 ± 0.002°
• γ: 90°
• Cell volume: 1662.5 ± 0.1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0794
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No