Information card for entry 7113831

Structure parameters

• Formula: C34 H44 N12 O10
• Calculated formula: C34 H44 N12 O10
• SMILES: c12c(c(c(/C=N/N=C/c3[nH]c(c(c3OC)OC)/C=N/N=C/c3c(c(c(/C=N/N=C/c4c(c(c(/C=N/N=C/2)[nH]4)OC)OC)[nH]3)OC)OC)[nH]1)OC)OC.CO.CO
• Title of publication: The first liquid-crystalline, expanded porphyrins
• Authors of publication: Sessler, Jonathan L.; Callaway, Wyeth; Dudek, Stephen P.; Date, Richard W.; Lynch, Vincent; Bruce, Duncan W.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 19
• Pages of publication: 2422 - 2423
• a: 7.4409 ± 0.0001 Å
• b: 13.4669 ± 0.0002 Å
• c: 19.1745 ± 0.0004 Å
• α: 90°
• β: 90.134 ± 0.0008°
• γ: 90°
• Cell volume: 1921.39 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1008
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1412
• Weighted residual factors for all reflections included in the refinement: 0.1528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.333
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7104823
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No