Information card for entry 4104094

Structure parameters

• Formula: C128 H182 Br3 N20 O3 Tb
• Calculated formula: C128 H182 Br3 N20 O3 Tb
• SMILES: [Tb]123456([n]7c8=Nc9n3c(N=c3[n]2c(N=c2n1c(=Nc7c1c8cccc1)c1ccccc21)c1ccccc31)c1ccccc91)[n]1c2=Nc3n6c(N=c6[n]5c(N=c5n4c(=Nc1c1c2cccc1)c1ccccc51)c1ccccc61)c1ccccc31.[Br-].[Br-].[Br-].[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.O.O.O
• Title of publication: Spin Dynamics in the Negatively Charged Terbium (III) Bis-phthalocyaninato Complex
• Authors of publication: Francesca Branzoli; Pietro Carretta; Marta Filibian; Giorgio Zoppellaro; Michael J. Graf; Jose R. Galan-Mascaros; Olaf Fuhr; Susan Brink; Mario Ruben
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 4387 - 4396
• a: 13.807 ± 0.002 Å
• b: 37.015 ± 0.005 Å
• c: 25.127 ± 0.005 Å
• α: 90°
• β: 100.764 ± 0.009°
• γ: 90°
• Cell volume: 12616 ± 4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.1136
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.1569
• Weighted residual factors for all reflections included in the refinement: 0.1753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.3425 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No