Information card for entry 7113950

Structure parameters

• Common name: DPFN
• Chemical name: 2,7-bis(di-2-pyridylfluoromethyl)-1,8-naphthyridine
• Formula: C30 H20 F2 N6
• Calculated formula: C30 H20 F2 N6
• SMILES: c1(ccc2ccc(C(c3ccccn3)(c3ccccn3)F)nc2n1)C(c1ccccn1)(c1ccccn1)F
• Title of publication: A molecular structural analog of proposed dinuclear active sites in cobalt-based water oxidation catalysts
• Authors of publication: Timothy C. Davenport; Hyun S. Ahn; Micah S. Ziegler; T. Don Tilley
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 6326
• a: 8.766 ± 0.0005 Å
• b: 23.8721 ± 0.0016 Å
• c: 11.4381 ± 0.0007 Å
• α: 90°
• β: 96.074 ± 0.004°
• γ: 90°
• Cell volume: 2380.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0419
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No