Information card for entry 7205353

Structure parameters

• Common name: 4-((3-hexylbenzoselenazol-3-ium-2-yl)methylidene)-2-((3-hexyl- 3H-benzoselenazol-2-ylidene)methyl)-3-oxocyclobut-1-en-1-olate
• Chemical name: 4-[(3-hexylbenzoselenazol-3-ium-2-yl)methylidene]-2-[(3-hexyl-3H- benzoselenazol-2-ylidene)methyl]-3-oxocyclobut-1-en-1-olate
• Formula: C32 H36 N2 O2 Se2
• Calculated formula: C32 H36 N2 O2 Se2
• SMILES: C1(N(c2ccccc2[Se]1)CCCCCC)=CC1=C([O-])C(=CC2=[N+](c3ccccc3[Se]2)CCCCCC)C1=O
• 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: 11.0233 ± 0.0011 Å
• b: 9.7399 ± 0.0009 Å
• c: 13.1575 ± 0.0013 Å
• α: 90°
• β: 98.227 ± 0.005°
• γ: 90°
• Cell volume: 1398.1 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1378
• Residual factor for significantly intense reflections: 0.094
• Weighted residual factors for significantly intense reflections: 0.1974
• Weighted residual factors for all reflections included in the refinement: 0.2171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.159
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No