Information card for entry 7113075

Structure parameters

• Formula: C39 H40 N5 Nd O9
• Calculated formula: C39 H40 N5 Nd O9
• SMILES: [Nd]123([O]=C(C)C=C(O1)c1ccc(C#N)cc1)([O]=C(C=C(O2)c1ccc(C#N)cc1)C)([O]=C(C)C=C(O3)c1ccc(C#N)cc1)([O]=CN(C)C)[OH2].N(C=O)(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: 9.8275 ± 0.0006 Å
• b: 10.7284 ± 0.0007 Å
• c: 19.2871 ± 0.0012 Å
• α: 91.021 ± 0.005°
• β: 102.172 ± 0.005°
• γ: 95.652 ± 0.005°
• Cell volume: 1976.6 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0334
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0614
• Weighted residual factors for all reflections included in the refinement: 0.0629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No