Information card for entry 7052354

Structure parameters

• Formula: C29 H31 N3 O
• Calculated formula: C29 H31 N3 O
• SMILES: O(c1ccc(c2cc(nc(c2)c2ncccc2)c2ncccc2)cc1)CCCCCCCC
• Title of publication: An evaluation of the relationship between two- and three-dimensional packing in self-organised monolayers and bulk crystals of amphiphilic 2,2′:6′,2″-terpyridines
• Authors of publication: Edwin C. Constable; H.-J. Güntherodt; Catherine E. Housecroft; Leo Merz; Markus Neuburger; Silvia Schaffner; Yaqiu Tao
• Journal of publication: New Journal of Chemistry
• Year of publication: 2006
• Journal volume: 30
• Journal issue: 10
• Pages of publication: 1470
• a: 6.4461 ± 0.0003 Å
• b: 10.3457 ± 0.0005 Å
• c: 18.8455 ± 0.0008 Å
• α: 83.808 ± 0.003°
• β: 86.289 ± 0.003°
• γ: 72.097 ± 0.002°
• Cell volume: 1188.3 ± 0.1 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0725
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for all reflections: 0.0965
• Weighted residual factors for significantly intense reflections: 0.0529
• Weighted residual factors for all reflections included in the refinement: 0.0529
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No