Information card for entry 2006580

Structure parameters

• Chemical name: 10-Iodo-bis(5-iodo-1,3,3-trimethylindoline-2yl)monomethinium Perchlorate
• Formula: C23 H24 Cl I3 N2 O4
• Calculated formula: C23 H24 Cl I3 N2 O4
• SMILES: IC(=C1N(c2ccc(I)cc2C1(C)C)C)C1=[N+](c2ccc(I)cc2C1(C)C)C.Cl(=O)(=O)(=O)[O-]
• Title of publication: 5-Iodo-2-[iodo(5-iodo-1,3,3-trimethyl-2-indolinylidene)methyl]-1,3,3-trimethyl-3<i>H</i>-indolium Perchlorate: a Highly Overcrowded Cyanine Dye
• Authors of publication: Johannes, Hans-Hermann; Grahn, Walter; Dix, Ina; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 10
• Pages of publication: 1432 - 1434
• a: 11.448 ± 0.002 Å
• b: 12.098 ± 0.002 Å
• c: 19.305 ± 0.003 Å
• α: 90°
• β: 106.3 ± 0.02°
• γ: 90°
• Cell volume: 2566.2 ± 0.8 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 6
• 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: 0.037
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for all reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.0558
• Goodness-of-fit parameter for all reflections: 1.076
• Goodness-of-fit parameter for significantly intense reflections: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No