Information card for entry 7035726

Structure parameters

• Chemical name: PcZr(LiCl)1.5(DME)3
• Formula: C88 H77 Cl3 Li3 N16 O12 Zr2
• Calculated formula: C88 H77 Cl3 Li3 N16 O12 Zr2
• Title of publication: Reducing zirconium(iv) phthalocyanines and the structure of a Pc(4-)Zr complex.
• Authors of publication: Zhou, Wen; Platel, Rachel H.; Teixeira Tasso, Thiago; Furuyama, Taniyuki; Kobayashi, Nagao; Leznoff, Daniel B.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 31
• Pages of publication: 13955 - 13961
• a: 13.5859 ± 0.0004 Å
• b: 24.4074 ± 0.0007 Å
• c: 32.2986 ± 0.0009 Å
• α: 90°
• β: 90.156 ± 0.0018°
• γ: 90°
• Cell volume: 10710.1 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0844
• Residual factor for significantly intense reflections: 0.0757
• Weighted residual factors for significantly intense reflections: 0.2312
• Weighted residual factors for all reflections included in the refinement: 0.2417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No