Information card for entry 7029589

Structure parameters

• Formula: C16 H23 N3 O Si
• Calculated formula: C16 H23 N3 O Si
• SMILES: [Si](CCCCn1ccc(nc1=O)N)(C)(C)c1ccccc1
• Title of publication: Biomimetic polyorganosiloxanes: model compounds for new materials.
• Authors of publication: Kociok-Köhn, Gabriele; Mahon, Mary F.; Molloy, Kieran C.; Price, Gareth J.; Prior, Timothy J.; Smith, Douglas R. G.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 21
• Pages of publication: 7734 - 7746
• a: 9.509 ± 0.0015 Å
• b: 40.651 ± 0.006 Å
• c: 8.7418 ± 0.0013 Å
• α: 90°
• β: 98.108 ± 0.003°
• γ: 90°
• Cell volume: 3345.4 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0885
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.154
• Weighted residual factors for all reflections included in the refinement: 0.1759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.846 Å
• Diffraction radiation type: Synchrotron-DaresburySRSstation16.2SMX
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No