Information card for entry 7055445

Structure parameters

• Formula: C15 H27 N5
• Calculated formula: C15 H27 N5
• SMILES: C1CCN(CCN2CCCN(CCN1C=C2C#N)C)C
• Title of publication: Reinforced cyclam derivatives functionalized on the bridging unit
• Authors of publication: Sok, Nicolas; Baglin, Isabelle; Rousselin, Yoann; Boschetti, Frederic; Bernhard, Claire; Goze, Christine; Denat, Franck
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 7
• Pages of publication: 5829
• a: 9.8695 ± 0.0003 Å
• b: 12.1158 ± 0.0003 Å
• c: 14.4185 ± 0.0005 Å
• α: 78.653 ± 0.002°
• β: 80.247 ± 0.001°
• γ: 73.002 ± 0.002°
• Cell volume: 1605.02 ± 0.09 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 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: 0.0752
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No