Information card for entry 7052339

Structure parameters

• Formula: C44 H48 N4 O2 Si
• Calculated formula: C44 H48 N4 O2 Si
• SMILES: [Si]1(C(=C(c2ccccc2)C(=C1c1ccc(C2[N](=O)C(C(N=2)(C)C)(C)C)cc1)c1ccccc1)c1ccc(cc1)C1=NC(C([N]1=O)(C)C)(C)C)(C)C
• Title of publication: Towards a better understanding of photo-excited spin alignment processes using silole diradicals
• Authors of publication: Nans Roques; Philippe Gerbier; Yoshio Teki; Sylvie Choua; Petra Lesniakovà; Jean-Pascal Sutter; Philippe Guionneau; Christian Guérin
• Journal of publication: New Journal of Chemistry
• Year of publication: 2006
• Journal volume: 30
• Journal issue: 9
• Pages of publication: 1319
• a: 10.9846 ± 0.0003 Å
• b: 11.4743 ± 0.0004 Å
• c: 17.4918 ± 0.0008 Å
• α: 81.101 ± 0.001°
• β: 89.017 ± 0.001°
• γ: 65.707 ± 0.002°
• Cell volume: 1982.62 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.149
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.1477
• Weighted residual factors for all reflections included in the refinement: 0.1823
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No