Information card for entry 4001429

Structure parameters

• Formula: C41 H41 Cl N4 O
• Calculated formula: C41 H41 Cl N4 O
• SMILES: ClC1=C(CC(C/C1=C\C=C/1N(c2c(C1(C)C)cccc2)Cc1ccccc1)C(C)(C)C)/C=C/C1C(OC(C=1C#N)=C(C#N)C#N)(C)C
• Title of publication: Near IR Nonlinear Absorbing Chromophores with Optical Limiting Properties at Telecommunication Wavelengths
• Authors of publication: Bouit, Pierre-Antoine; Wetzel, Guillaume; Berginc, Gérard; Loiseaux, Brigitte; Toupet, Loïc; Feneyrou, Patrick; Bretonnière, Yann; Kamada, Kenji; Maury, Olivier; Andraud, Chantal
• Journal of publication: Chemistry of Materials
• Year of publication: 2007
• Journal volume: 19
• Journal issue: 22
• Pages of publication: 5325
• a: 11.6162 ± 0.0005 Å
• b: 17.0136 ± 0.0008 Å
• c: 18.6513 ± 0.0009 Å
• α: 90°
• β: 92.615 ± 0.004°
• γ: 90°
• Cell volume: 3682.3 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1437
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1623
• Weighted residual factors for all reflections included in the refinement: 0.1813
• Goodness-of-fit parameter for all reflections included in the refinement: 0.812
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No