Information card for entry 7051645

Structure parameters

• Formula: C19 H28 N4 O2 Si
• Calculated formula: C19 H28 N4 O2 Si
• SMILES: C(c1ccnc(c1)N/N=C/c1cc(ccn1)CO[Si](C)(C)C(C)(C)C)O
• Title of publication: Reversible constitutional switching between macrocycles and polymers induced by shape change in a dynamic covalent system
• Authors of publication: Ulrich, Sébastien; Buhler, Eric; Lehn, Jean-Marie
• Journal of publication: New Journal of Chemistry
• Year of publication: 2009
• Journal volume: 33
• Journal issue: 2
• Pages of publication: 271
• a: 6.4521 ± 0.0002 Å
• b: 28.569 ± 0.0013 Å
• c: 11.0892 ± 0.0004 Å
• α: 90°
• β: 92.813 ± 0.002°
• γ: 90°
• Cell volume: 2041.61 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1225
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1372
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No