Information card for entry 7224692

Structure parameters

• Formula: C26 H22 N2 O4
• Calculated formula: C26 H22 N2 O4
• SMILES: c1ccc(c2cccc(c12)/N=C/c1cccc(c1O)OC)/N=C/c1cccc(c1O)OC
• Title of publication: Polymorphism driven optical properties of an anil dye
• Authors of publication: Safin, Damir A.; Robeyns, Koen; Babashkina, Maria G.; Filinchuk, Yaroslav; Rotaru, Aurelian; Jureschi, Catalin; Mitoraj, Mariusz P.; Hooper, James; Brela, Mateusz; Garcia, Yann
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 38
• Pages of publication: 7249
• a: 14.0292 ± 0.0009 Å
• b: 5.0669 ± 0.0004 Å
• c: 14.7229 ± 0.0011 Å
• α: 90°
• β: 99.433 ± 0.007°
• γ: 90°
• Cell volume: 1032.42 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1437
• Weighted residual factors for all reflections included in the refinement: 0.1476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No