Information card for entry 1506369

Structure parameters

• Formula: C64 H80 N8 Ni O8
• Calculated formula: C64 H80 N8 Ni O8
• SMILES: [Ni]123n4c5=Nc6[n]3c(=Nc3n2c(N=c2[n]1c(N=c4c1c5c(OCCCC)ccc1OCCCC)c1c(OCCCC)ccc(OCCCC)c21)c1c(OCCCC)ccc(OCCCC)c31)c1c(OCCCC)ccc(OCCCC)c61
• Title of publication: Photophysics of octabutoxy phthalocyaninato-Ni(II) in toluene: ultrafast experiments and DFT/TDDFT studies.
• Authors of publication: Gunaratne, Tissa C.; Gusev, Alexey V.; Peng, Xinzhan; Rosa, Angela; Ricciardi, Giampaolo; Baerends, Evert Jan; Rizzoli, Corrado; Kenney, Malcolm E.; Rodgers, Michael A. J.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2005
• Journal volume: 109
• Journal issue: 10
• Pages of publication: 2078 - 2089
• a: 14.107 ± 0.001 Å
• b: 14.121 ± 0.001 Å
• c: 16.871 ± 0.001 Å
• α: 86.52 ± 0.01°
• β: 72.52 ± 0.01°
• γ: 73.3 ± 0.01°
• Cell volume: 3069.2 ± 0.4 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.141
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections: 0.2309
• Weighted residual factors for all reflections included in the refinement: 0.1723
• Goodness-of-fit parameter for all reflections: 1.043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No