Information card for entry 4335020

Structure parameters

• Formula: C49 H51 Co Gd N8 O9 P3
• Calculated formula: C49 H51 Co Gd N8 O9 P3
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Co]162345[P](OCC)(OCC)O[Gd]234(n5c7=Nc8c9c(c(=Nc%10c%11c(c(N=c%12c%13c(c(N=c5c5c7cccc5)[n]2%12)cccc%13)n3%10)cccc%11)[n]48)cccc9)(O[P]1(OCC)OCC)O[P]6(OCC)OCC
• Title of publication: Syntheses, Structures, and Magnetic Properties of seven-coordinate Lanthanide Porphyrinate or Phthalocyaninate Complexes with Kläui's Tripodal Ligand
• Authors of publication: Feng Gao; Min-Xia Yao; Yu-Yang Li; Yi-Zhi Li; You Song; Jing-Lin Zuo
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 6407 - 6416
• a: 12.0228 ± 0.0014 Å
• b: 23.3928 ± 0.0017 Å
• c: 19.5605 ± 0.0015 Å
• α: 90°
• β: 107.365 ± 0.003°
• γ: 90°
• Cell volume: 5250.6 ± 0.8 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0732
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1442
• Weighted residual factors for all reflections included in the refinement: 0.1516
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No