Information card for entry 7205352

Structure parameters

• Common name: 3-Hexyl-2-(3-(3-hexyl-3H-benzoselenazol-2-ylidenemethyl)-2- methoxy-4-oxocyclobut-2-enylidenemethyl)benzoselenazol-3-ium trifluoromethanesulfonate
• Chemical name: 3-Hexyl-2-[3-(3-hexyl-3H-benzoselenazol-2-ylidenemethyl)-2-methoxy-4- oxocyclobut-2-enylidenemethyl]benzoselenazol-3-ium trifluoromethanesulfonate
• Formula: C34 H39 F3 N2 O5 S Se2
• Calculated formula: C34 H39 F3 N2 O5 S Se2
• SMILES: [se]1c([n+](c2ccccc12)CCCCCC)/C=C1/C(=C(C=C3[Se]c4ccccc4N3CCCCCC)C1=O)OC.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: 9.1131 ± 0.0018 Å
• b: 25.5 ± 0.005 Å
• c: 14.645 ± 0.003 Å
• α: 90°
• β: 98.376 ± 0.002°
• γ: 90°
• Cell volume: 3367 ± 1.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• 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: 0.1123
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1412
• Weighted residual factors for all reflections included in the refinement: 0.1683
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.7848 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No