Information card for entry 7110528

Structure parameters

• Formula: C64 H67 Li N4 O Zr
• Calculated formula: C65 H64 Li N4 O Zr
• Title of publication: Novel η1-alkynyl zirconium porphyrin complexes: synthesis and characterization of (por)Zr(η1-CCR)3Li(THF) [por = octaethylporphyrinato (oep) or tetraphenylporphyrinato dianion (tpp); R = Ph, SiMe3]
• Authors of publication: Kim, Hee-Joon; Jung, Sungkyung; Jeon, You-Moon; Whang, Dongmok; Kim, Kimoon
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 11
• Pages of publication: 1033
• a: 19.265 ± 0.006 Å
• b: 19.952 ± 0.003 Å
• c: 28.991 ± 0.012 Å
• α: 90°
• β: 104.88 ± 0.02°
• γ: 90°
• Cell volume: 10770 ± 6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 188 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0701
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No