Information card for entry 1502706

Structure parameters

• Formula: C27 H32 N2
• Calculated formula: C27 H32 N2
• SMILES: C1(=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C(c1ccncc1)\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: 6.8351 ± 0.0007 Å
• b: 7.4409 ± 0.0007 Å
• c: 24.397 ± 0.002 Å
• α: 89.25 ± 0.006°
• β: 85.685 ± 0.006°
• γ: 69.736 ± 0.005°
• Cell volume: 1160.61 ± 0.19 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1182
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1455
• Weighted residual factors for all reflections included in the refinement: 0.1774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No