Information card for entry 7000269

Structure parameters

• Formula: C64 H44 N6 Ni
• Calculated formula: C64 H44 N6 Ni
• SMILES: N1=c2[n](c(cc2c2ccccc2)c2ccccc2)[Ni]2(n3c(c4ccccc4)cc(c4ccccc4)c13)[n]1c(c3ccccc3)cc(c3ccccc3)c1=Nc1n2c(cc1c1ccccc1)c1ccccc1
• Title of publication: Co(ii), Ni(ii), Cu(ii) and Zn(ii) complexes of tetraphenylazadipyrromethene
• Authors of publication: Palma, Aniello; Gallagher, John F.; Müller-Bunz, Helge; Wolowska, Joanna; McInnes, Eric J.L.; O'Shea, Donal F.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 2
• Pages of publication: 273 - 279
• a: 19.842 ± 0.003 Å
• b: 44.333 ± 0.005 Å
• c: 10.7588 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9464 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0694
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No