Information card for entry 7113076

Structure parameters

• Formula: C39 H40 N5 O9 Tb
• Calculated formula: C39 H40 N5 O9 Tb
• SMILES: [Tb]123([O]=C(C=C(O1)c1ccc(C#N)cc1)C)([O]=C(C)C=C(O2)c1ccc(C#N)cc1)([O]=C(C)C=C(O3)c1ccc(C#N)cc1)([O]=CN(C)C)[OH2].O=CN(C)C
• Title of publication: Monitoring the stepwise assembly of a 3-D framework from a supramolecular lanthanoid synthon by in situ infrared spectroscopy.
• Authors of publication: Andrews, Philip C.; Gee, William J.; Junk, Peter C.; Krautscheid, Harald; MacLellan, Jonathan G.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 32
• Pages of publication: 5948 - 5950
• a: 9.774 ± 0.002 Å
• b: 10.682 ± 0.002 Å
• c: 19.281 ± 0.004 Å
• α: 91.16 ± 0.03°
• β: 101.99 ± 0.03°
• γ: 95.68 ± 0.03°
• Cell volume: 1957.7 ± 0.7 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0371
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.77487 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No