Information card for entry 7018659

Structure parameters

• Formula: C25 H30 N6 O2
• Calculated formula: C23 H24 N6 O
• SMILES: OCC12CN3C(N(C(N(C3c3ccncc3)C2)c2ccncc2)C1)c1ccncc1
• Title of publication: Chelation-controlled molecular morphology: aminal to imine rearrangements.
• Authors of publication: Clegg, Jack K.; Harrowfield, Jack; Kim, Yang; Lee, Young Hoon; Lehn, Jean-Marie; Lim, Woo Taik; Thuéry, Pierre
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 15
• Pages of publication: 4335 - 4357
• a: 17.58 ± 0.0014 Å
• b: 21.6924 ± 0.0016 Å
• c: 12.814 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4886.6 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.1332
• Residual factor for significantly intense reflections: 0.0804
• Weighted residual factors for significantly intense reflections: 0.1698
• Weighted residual factors for all reflections included in the refinement: 0.192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No