Information card for entry 1507015

Structure parameters

• Formula: C42 H32 N2 O6
• Calculated formula: C42 H32 N2 O6
• SMILES: c1c(cccn1)C#Cc1cc(c(cc1C#Cc1cc(c(cc1C#Cc1cc(c(cc1C#Cc1cccnc1)OC)OC)OC)OC)OC)OC
• Title of publication: Pyridine-capped, oligomeric (o-phenyleneethynylene)s.
• Authors of publication: Shotwell, Sandra; Windscheif, Paul M.; Smith, Mark D.; Bunz, Uwe H. F.
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 23
• Pages of publication: 4151 - 4154
• a: 15.6207 ± 0.0014 Å
• b: 8.2864 ± 0.0007 Å
• c: 25.983 ± 0.002 Å
• α: 90°
• β: 97.171 ± 0.002°
• γ: 90°
• Cell volume: 3336.9 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0746
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No