Information card for entry 7205355

Structure parameters

• Common name: 2-(2-Diethylamino-3-hexyl-2-(3-(3-hexyl-3H-benzoselenazol-2- ylidenemethyl)-4-oxocyclobut-2-enylidenemethyl)-3-hexylbenzoselenazol-3- ium trifluoromethanesulfonate
• Chemical name: 2-[2-Diethylamino-3-hexyl-2-[3-(3-hexyl-3H-benzoselenazol-2-ylidenemethyl)-4- oxocyclobut-2-enylidenemethyl]-3-hexylbenzoselenazol-3-ium trifluoromethanesulfonate
• Formula: C37 H46 F3 N3 O4 S Se2
• Calculated formula: C37 H46 F3 N3 O4 S Se2
• SMILES: [se]1c([n+](c2ccccc12)CCCCCC)/C=C\1C(=C(C1=O)C=C1[Se]c2ccccc2N1CCCCCC)N(CC)CC.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Crystal structures of a benzoselenazole-derived squarylium cyanine dye and three derivatives substituted at the central squaric ring
• Authors of publication: Santos, Paulo F.; Reis, Lucinda V.; Almeida, Paulo; Lynch, Daniel E.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 5
• Pages of publication: 1333
• a: 23.4215 ± 0.0009 Å
• b: 13.4127 ± 0.0003 Å
• c: 25.2899 ± 0.0009 Å
• α: 90°
• β: 112.482 ± 0.001°
• γ: 90°
• Cell volume: 7340.9 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0955
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No