Information card for entry 4341961

Structure parameters

• Formula: C28 H36 N12
• Calculated formula: C28 H36 N12
• SMILES: N1(Cc2ccncn2)CCN(CCN(Cc2ccncn2)CCN(CC1)Cc1ncncc1)Cc1ccncn1
• 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: 16.343 ± 0.005 Å
• b: 12.689 ± 0.004 Å
• c: 13.491 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2797.7 ± 1.5 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 3
• 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: 0.0413
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0736
• 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