Information card for entry 4309306

Structure parameters

• Formula: C15 H35 Li Lu N4 O14 P
• Calculated formula: C15 H35 Li Lu N4 O14 P
• SMILES: [Lu]1234567[N]8(CC[N]1(CC[N]2(CC[N]3(CC8)CC(=O)O7)CC(=[O][Li]([OH2])([OH2])[OH2])O6)CC(=O)O5)CP(=O)(O4)O.O.O
• Title of publication: Crystal Structures of Lanthanide(III) Complexes with Cyclen Derivative Bearing Three Acetate and One Methylphosphonate Pendants
• Authors of publication: Pavel Vojtíšek; Petr Cígler; Jan Kotek; Jakub Rudovský; Petr Hermann; Ivan Lukeš
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 5591 - 5599
• a: 12.683 ± 0.0002 Å
• b: 13.177 ± 0.0002 Å
• c: 14.985 ± 0.0002 Å
• α: 90°
• β: 93.017 ± 0.001°
• γ: 90°
• Cell volume: 2500.88 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0363
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No