Information card for entry 7012964

Structure parameters

• Formula: C27 H33 Gd N6 O9
• Calculated formula: C27 H27 Gd N6 O9
• SMILES: [Gd]12345678OC(=O)c9[n]6c(C[N]63CC[N]4(CC[N]5(CC6)Cc3[n]8c(ccc3)C(=O)O2)Cc2[n]7c(ccc2)C(=O)O1)ccc9.O.O.O
• Title of publication: Solid-state and solution properties of the lanthanide complexes of a new nonadentate tripodal ligand derived from 1,4,7-triazacyclononane
• Authors of publication: Christelle Gateau; Marinella Mazzanti; Jacques Pécaut; Frank A. Dunand; Lothar Helm
• Journal of publication: Dalton Trans.
• Year of publication: 2003
• Journal issue: 12
• Pages of publication: 2428 - 2433
• a: 8.0251 ± 0.0007 Å
• b: 11.9508 ± 0.0011 Å
• c: 14.9011 ± 0.0013 Å
• α: 90°
• β: 99.992 ± 0.002°
• γ: 90°
• Cell volume: 1407.4 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No