Information card for entry 4316690

Structure parameters

• Formula: C22 H19 N3 O3
• Calculated formula: C22 H19 N3 O3
• SMILES: O(CC)C(=O)c1ccc(N=Nc2cc(c(O)cc2)/C=N/c2ccccc2)cc1
• Title of publication: Nickel(II) and Palladium(II) Complexes of Azobenzene-Containing Ligands as Dichroic Dyes
• Authors of publication: Octavia A. Blackburn; Benjamin J. Coe; John Fielden; Madeleine Helliwell; Joseph J. W. McDouall; Michael G. Hutchings
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 9136 - 9150
• a: 6.408 ± 0.0012 Å
• b: 11.809 ± 0.002 Å
• c: 12.79 ± 0.002 Å
• α: 109.641 ± 0.004°
• β: 91.511 ± 0.004°
• γ: 94.302 ± 0.004°
• Cell volume: 907.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1075
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 0.794
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No