Information card for entry 4101709

Structure parameters

• Chemical name: 4-trans-(3',5'-bis-(2,6-dimethylphenyl)phenyldiazo)-3-spiro- (N-tert-butyl-4'-piperidyl)-phthalide
• Formula: C38 H41 N3 O2
• Calculated formula: C38 H41 N3 O2
• SMILES: C1(=O)c2cccc(c2C2(CCN(CC2)C(C)(C)C)O1)N=Nc1cc(cc(c1)c1c(cccc1C)C)c1c(cccc1C)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: 11.3812 ± 0.0004 Å
• b: 24.8447 ± 0.001 Å
• c: 12.4766 ± 0.0004 Å
• α: 90°
• β: 116.154 ± 0.003°
• γ: 90°
• Cell volume: 3166.7 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0778
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 0.835
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No