Information card for entry 4341941

Structure parameters

• Formula: C48 H38 Al2 F12 N4 O12
• Calculated formula: C48 H38 Al2 F12 N4 O12
• SMILES: c12ccccc1oc1C=C(O[Al]34([n]21)([OH][Al]12([n]5c6ccccc6oc5C=C(O1)C(F)(F)F)([n]1c5ccccc5oc1C=C(O2)C(F)(F)F)[OH]3)[n]1c2ccccc2oc1C=C(O4)C(F)(F)F)C(F)(F)F.O=C(C)CC.O=C(C)CC
• Title of publication: Ligand-Modulated Chemical and Structural Implications in Four-, Five-, and Six-fold Coordinated Aluminum Heteroaryl Alkenolates.
• Authors of publication: Czympiel, Lisa; Pfrommer, Johannes; Tyrra, Wieland; Schäfer, Mathias; Mathur, Sanjay
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 1
• Pages of publication: 25 - 37
• a: 15.979 ± 0.0005 Å
• b: 13.8817 ± 0.0006 Å
• c: 22.4336 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4976.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1577
• Weighted residual factors for all reflections included in the refinement: 0.1618
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No