Information card for entry 4341960

Structure parameters

• Formula: C28 H36 N12
• Calculated formula: C28 H36 N12
• SMILES: C1N(Cc2cccnn2)CCN(CCN(CCN(C1)Cc1nnccc1)Cc1cccnn1)Cc1nnccc1
• 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: 8.8576 ± 0.0005 Å
• b: 9.6141 ± 0.0006 Å
• c: 9.6564 ± 0.0006 Å
• α: 106.408 ± 0.004°
• β: 91.713 ± 0.004°
• γ: 115.409 ± 0.004°
• Cell volume: 701.61 ± 0.08 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0888
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No