Information card for entry 4101710

Structure parameters

• Formula: C30 H41 N3 O2
• Calculated formula: C30 H41 N3 O2
• SMILES: C1(=O)c2cccc(c2C2(CCN(C(C)(C)C)CC2)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: 7.5388 ± 0.0013 Å
• b: 13.771 ± 0.002 Å
• c: 14.573 ± 0.002 Å
• α: 93.35 ± 0.02°
• β: 102.371 ± 0.019°
• γ: 100.33 ± 0.02°
• Cell volume: 1446.4 ± 0.4 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1186
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 0.789
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No