Information card for entry 4316694

Structure parameters

• Formula: C68 H88 N6 O4 Pd
• Calculated formula: C68 H88 N6 O4 Pd
• SMILES: c12c(ccc(c1)/N=N/c1ccc(cc1)c1ccc(OCCCCCCC)cc1)O[Pd]1([N](=C2)CCCCCCCC)[N](=Cc2c(ccc(c2)/N=N/c2ccc(cc2)c2ccc(OCCCCCCC)cc2)O1)CCCCCCCC
• 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: 10.0155 ± 0.0016 Å
• b: 10.6712 ± 0.0016 Å
• c: 15.734 ± 0.003 Å
• α: 93.604 ± 0.003°
• β: 106.048 ± 0.004°
• γ: 108.118 ± 0.004°
• Cell volume: 1515.4 ± 0.4 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: 0.0994
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 0.907
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No