Information card for entry 4341962

Structure parameters

• Formula: C28 H36 N12
• Calculated formula: C28 H36 N12
• SMILES: C1CN(CCN(CCN(CCN1Cc1cnccn1)Cc1nccnc1)Cc1cnccn1)Cc1nccnc1
• Title of publication: Synthesis and Characterization of Nitrogen-Rich Macrocyclic Ligands and an Investigation of Their Coordination Chemistry with Lanthanum(III).
• Authors of publication: Wilson, Justin J.; Birnbaum, Eva R.; Batista, Enrique R.; Martin, Richard L.; John, Kevin D.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 1
• Pages of publication: 97 - 109
• a: 11.623 ± 0.0015 Å
• b: 10.0308 ± 0.0013 Å
• c: 11.6987 ± 0.0015 Å
• α: 90°
• β: 99.772 ± 0.001°
• γ: 90°
• Cell volume: 1344.1 ± 0.3 ų
• Cell temperature: 140 ± 1 K
• Ambient diffraction temperature: 140 ± 1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No