Information card for entry 7055448

Structure parameters

• Formula: C28 H36 N6
• Calculated formula: C28 H36 N6
• SMILES: C1CN(CCCN2CCN(CCCN1[C@H](C#N)[C@H]2C#N)Cc1ccccc1)Cc1ccccc1.C1CN(CCCN2CCN(CCCN1[C@@H](C#N)[C@@H]2C#N)Cc1ccccc1)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: 9.3978 ± 0.0004 Å
• b: 7.9771 ± 0.0003 Å
• c: 33.7475 ± 0.0014 Å
• α: 90°
• β: 96.782 ± 0.001°
• γ: 90°
• Cell volume: 2512.25 ± 0.18 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0832
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No