Information card for entry 7005431

Structure parameters

• Common name: 040017
• Formula: C24 H15 N O S
• Calculated formula: C24 H15 N O S
• SMILES: S(c1c(/N=C2\c3cccc4cccc(c34)C2=O)cccc1)c1ccccc1
• Title of publication: Alternatives to pyridinediimine ligands: syntheses and structures of metal complexes supported by donor-modified alpha-diimine ligands.
• Authors of publication: Schmiege, Benjamin M.; Carney, Michael J.; Small, Brooke L.; Gerlach, Deidra L.; Halfen, Jason A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 24
• Pages of publication: 2547 - 2562
• a: 14.488 ± 0.002 Å
• b: 15.586 ± 0.002 Å
• c: 16.1046 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3636.6 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1001
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No