Information card for entry 7035725

Structure parameters

• Chemical name: PcZrCl2
• Formula: C64 H32 Cl4 N16 Zr2
• Calculated formula: C64 H32 Cl4 N16 Zr2
• SMILES: c12=Nc3[n]4c(=Nc5n6c(N=c7[n]8c(N=c(c9c1cccc9)n2[Zr]1468(Cl)[Cl][Zr]246([n]8c9=Nc%10n6c(N=c6[n]4c(N=c4n2c(=Nc8c2c9cccc2)c2ccccc42)c2ccccc62)c2ccccc%102)([Cl]1)Cl)c1ccccc71)c1ccccc51)c1ccccc31
• 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: 9.7144 ± 0.0003 Å
• b: 11.997 ± 0.0003 Å
• c: 12.1652 ± 0.0003 Å
• α: 80.502 ± 0.002°
• β: 76.732 ± 0.002°
• γ: 81.249 ± 0.002°
• Cell volume: 1351.34 ± 0.06 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 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: 0.0953
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No