Information card for entry 1517415

Structure parameters

• Formula: C24 H26 N6
• Calculated formula: C24 H26 N6
• SMILES: n1c2cccc1C=N[C@H]1[C@H](N=Cc3nc(ccc3)C=N[C@H]3CCC[C@@H]3N=C2)CCC1
• Title of publication: Expansion of a 2 + 2 Macrocycle into a 6 + 6 Macrocycle: Template Effect of Cadmium(II).
• Authors of publication: Gregoliński, Janusz; Slepokura, Katarzyna; Paćkowski, Tomasz; Lisowski, Jerzy
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 17
• Pages of publication: 4372
• a: 7.468 ± 0.004 Å
• b: 7.906 ± 0.003 Å
• c: 8.99 ± 0.004 Å
• α: 94.02 ± 0.04°
• β: 100.02 ± 0.04°
• γ: 104.01 ± 0.04°
• Cell volume: 503.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0721
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No