Information card for entry 2021799

Structure parameters

• Chemical name: 2,5-Bis[4-(diethylamino)benzylidene]cyclopentanone
• Formula: C27 H34 N2 O
• Calculated formula: C27 H34 N2 O
• SMILES: O=C1C(=C\c2ccc(N(CC)CC)cc2)\CCC\1=C/c1ccc(N(CC)CC)cc1
• Title of publication: Synthesis and structural study of organic two-photon-absorbing cycloalkanone chromophores
• Authors of publication: Bogdanov, Georgii; Tillotson, John P.; Khrustalev, Victor N.; Rigin, Sergei; Timofeeva, Tatiana V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 11
• a: 13.064 ± 0.0017 Å
• b: 13.3132 ± 0.0017 Å
• c: 14.9575 ± 0.0019 Å
• α: 78.53 ± 0.001°
• β: 66.274 ± 0.002°
• γ: 71.554 ± 0.002°
• Cell volume: 2251.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes