Information card for entry 4022411

Structure parameters

• Common name: trans,trans,trans-[1.1.1](3,3')-Azobenzenophane
• Formula: C40 H31 Cl3 N6
• Calculated formula: C40 H31 Cl3 N6
• SMILES: N1/c2cc(Cc3cccc(c3)/N=N/c3cc(Cc4cccc(c4)/N=N/c4cc(Cc5cccc(c5)/N=1)ccc4)ccc3)ccc2.ClC(Cl)Cl
• Title of publication: Novel Crystal Structure, Cis-Trans Isomerization, and Host Property of Meta-Substituted Macrocyclic Azobenzenes with the Shortest Linkers
• Authors of publication: Yasuo Norikane; Kogorou Kitamoto; Nobuyuki Tamaoki
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 8291 - 8304
• a: 25.217 ± 0.003 Å
• b: 25.217 ± 0.003 Å
• c: 9.38 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5166 ± 2 ų
• Cell temperature: 223 ± 1 K
• Ambient diffraction temperature: 223 ± 1 K
• Number of distinct elements: 4
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.1478
• Residual factor for significantly intense reflections: 0.0826
• Weighted residual factors for significantly intense reflections: 0.2114
• Weighted residual factors for all reflections included in the refinement: 0.2378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.446
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No