Information card for entry 1502705

Structure parameters

• Formula: C23 H28 N2
• Calculated formula: C23 H28 N2
• SMILES: C1CCC(=C(C1(C)C)/C=C/C(=C/C=C/C(=C/C=C(C#N)C#N)C)C)C
• Title of publication: Dicyano and pyridine derivatives of retinal: synthesis and vibronic, electronic, and photophysical properties.
• Authors of publication: Cruz, A. J.; Siam, K.; Moore, C.; Islam, M.; Rillema, D. P.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2010
• Journal volume: 114
• Journal issue: 25
• Pages of publication: 6766 - 6775
• a: 10.296 ± 0.0007 Å
• b: 11.5493 ± 0.0007 Å
• c: 17.6364 ± 0.0012 Å
• α: 90°
• β: 100.126 ± 0.003°
• γ: 90°
• Cell volume: 2064.5 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1353
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.157
• Weighted residual factors for all reflections included in the refinement: 0.1968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No