Information card for entry 4101707

Structure parameters

• Formula: C30 H41 N3 O2
• Calculated formula: C30 H41 N3 O2
• SMILES: C1(=O)c2cccc(c2C2(CCN(CC2)C(C)(C)C)O1)/N=N/c1cc(cc(c1)C(C)(C)C)C(C)(C)C
• Title of publication: Photoswitchable catalysts: correlating structure and conformational dynamics with reactivity by a combined experimental and computational approach.
• Authors of publication: Stoll, Ragnar S; Peters, Maike V; Kuhn, Andreas; Heiles, Sven; Goddard, Richard; Bühl, Michael; Thiele, Christina M; Hecht, Stefan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Journal issue: 1
• Pages of publication: 357 - 367
• a: 51.292 ± 0.004 Å
• b: 13.2238 ± 0.0011 Å
• c: 29.0236 ± 0.0019 Å
• α: 90°
• β: 118.497 ± 0.007°
• γ: 90°
• Cell volume: 17301 ± 3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0891
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 0.81
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No