Information card for entry 4348632

Structure parameters

• Formula: C95 H73 N8 O2 Tb
• Calculated formula: C88 H56 N8 Tb
• SMILES: c12=C(c3ccc4=C(c5ccc6C(=c7ccc8C(=c(cc1)n2[Tb]129([n]78)(n7c8=C(c%10ccc(=C(c%11ccc(C(=c%12ccc(C(=c7cc8)c7ccccc7)[n]1%12)c1ccccc1)n2%11)c1ccccc1)[n]9%10)c1ccccc1)(n56)[n]34)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Systematic Structural Elucidation for the Protonated Form of Rare Earth Bis(porphyrinato) Double-Decker Complexes: Direct Structural Evidence of the Location of the Attached Proton.
• Authors of publication: Yamashita, Ken-Ichi; Sakata, Naoya; Ogawa, Takuji
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 17
• Pages of publication: 8935 - 8942
• a: 21.762 ± 0.004 Å
• b: 22.083 ± 0.004 Å
• c: 30.28 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14552 ± 5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 70
• Hermann-Mauguin space group symbol: F d d d :2
• Hall space group symbol: -F 2uv 2vw
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No