Information card for entry 7205354

Structure parameters

• Common name: 3-Hexyl-2-(3-(3-hexyl-3H-benzoselenazol-2-ylidenemethyl)-2- methylamino-4-oxocyclobut-2-enylidenemethyl)benzoselenazol-3-ium trifluoromethanesulfonate hydrate
• Chemical name: 3-Hexyl-2-[3-(3-hexyl-3H-benzoselenazol-2-ylidenemethyl)-2-methylamino-4- oxocyclobut-2-enylidenemethyl]benzoselenazol-3-ium trifluoromethanesulfonate hydrate
• Formula: C34 H42 F3 N3 O5 S Se2
• Calculated formula: C34 H42 F3 N3 O5 S Se2
• 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: 12.8136 ± 0.0003 Å
• b: 13.1269 ± 0.0004 Å
• c: 13.1817 ± 0.0004 Å
• α: 109.022 ± 0.001°
• β: 98.479 ± 0.002°
• γ: 116.888 ± 0.001°
• Cell volume: 1751.49 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No