Information card for entry 7150436

Structure parameters

• Formula: C22 H29 N
• Calculated formula: C22 H29 N
• SMILES: N#C\C=C1/C=C(/C=C(\C=C\C2=C(CCCC2(C)C)C)C)CCC1
• Title of publication: Novel retinylidene iminium salts for defining opsin shifts: synthesis and intrinsic chromophoric properties.
• Authors of publication: Petersen, Michael Axman; Nielsen, Iben B.; Kristensen, Michael B.; Kadziola, Anders; Lammich, Lutz; Andersen, Lars H.; Nielsen, Mogens Brøndsted
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 8
• Pages of publication: 1546 - 1554
• a: 9.807 ± 0.0008 Å
• b: 11.749 ± 0.0012 Å
• c: 16.027 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1846.7 ± 0.3 ų
• Cell temperature: 122 ± 2 K
• Ambient diffraction temperature: 122 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No