Information card for entry 7055444

Structure parameters

• Formula: C27 H35 N5
• Calculated formula: C27 H35 N5
• SMILES: C1CN2CCCN(CCN(CCCN1Cc1ccccc1)C=C2C#N)Cc1ccccc1
• 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: 8.8082 ± 0.0004 Å
• b: 11.1431 ± 0.0005 Å
• c: 13.3105 ± 0.0007 Å
• α: 75.168 ± 0.003°
• β: 85.508 ± 0.002°
• γ: 72.535 ± 0.002°
• Cell volume: 1204.68 ± 0.1 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: 0.1007
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.1282
• Weighted residual factors for all reflections included in the refinement: 0.1428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No