Information card for entry 2008221

Structure parameters

• Chemical name: 2-dicyanomethylene-7-(2'-piperidinothien-5'-yl)-3,4,4a,5,6,10,10a- heptahydroanthracene
• Formula: C26 H27 N3 S
• Calculated formula: C26 H27 N3 S
• SMILES: s1c(N2CCCCC2)ccc1C1=CC2=CC3=CC(=C(C#N)C#N)CC[C@H]3C[C@H]2CC1.s1c(N2CCCCC2)ccc1C1=CC2=CC3=CC(=C(C#N)C#N)CC[C@@H]3C[C@@H]2CC1
• Title of publication: Bond-length alternation in rigidized merocyanines
• Authors of publication: Lawrentz, Ulf; Grahn, Walter; Dix, Ina; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 3
• Pages of publication: 446 - 450
• a: 32.972 ± 0.007 Å
• b: 8.046 ± 0.002 Å
• c: 19.647 ± 0.004 Å
• α: 90°
• β: 122.371 ± 0.015°
• γ: 90°
• Cell volume: 4402.2 ± 1.8 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 4
• 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: 0.1185
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for all reflections: 0.1452
• Weighted residual factors for significantly intense reflections: 0.1194
• Goodness-of-fit parameter for all reflections: 1.026
• Goodness-of-fit parameter for significantly intense reflections: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No