Information card for entry 7217641

Structure parameters

• Formula: C55 H40 N3 O7 Sc
• Calculated formula: C55 H40 N3 O7 Sc
• SMILES: [Sc]123(Oc4cc5ccccc5cc4c4oc5ccccc5[n]14)(Oc1cc4ccccc4cc1c1oc4ccccc4[n]21)Oc1cc2ccccc2cc1c1oc2ccccc2[n]31.O(CC)CC
• Title of publication: Substituted naphtholates of rare earth metals as emissive materials
• Authors of publication: Balashova, Tatyana V.; Belova, Nadezhda A.; Burin, Mikhail E.; Kuzyaev, Dmitry M.; Rumyantzev, Roman V.; Fukin, Georgii K.; Pushkarev, Anatoly P.; Ilichev, Vasily A.; Grishin, Ivan D.; Shestakov, Alexander F.; Bochkarev, Mikhail N.
• Journal of publication: RSC Advances
• Year of publication: 2014
• a: 12.8021 ± 0.0002 Å
• b: 13.45 ± 0.0003 Å
• c: 14.9393 ± 0.0003 Å
• α: 85.254 ± 0.0015°
• β: 67.0451 ± 0.0017°
• γ: 66.3028 ± 0.0018°
• Cell volume: 2160.58 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0781
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No