Information card for entry 2216335

Structure parameters

• Chemical name: tris(4-methylbenzyl)(1,4,7-trimethyl-1,4,7-triazacyclononane)lanthanum(III)
• Formula: C33 H48 La N3
• Calculated formula: C33 H48 La N3
• SMILES: [La]12([N]3(C)CC[N]1(C)CC[N]2(C)CC3)(Cc1ccc(cc1)C)(Cc1ccc(cc1)C)Cc1ccc(cc1)C
• Title of publication: Tris(4-methylbenzyl)(1,4,7-trimethyl-1,4,7-triazacyclononane)lanthanum(III)
• Authors of publication: Bambirra, Sergio; Meetsma, Auke; Bart Hessen, Bart
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: m2891 - m2891
• a: 16.094 ± 0.002 Å
• b: 13.472 ± 0.001 Å
• c: 14.488 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3141.3 ± 0.5 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes