Information card for entry 1573043

Structure parameters

• Formula: C28 H36 N4
• Calculated formula: C28 H36 N4
• SMILES: c12ccc([nH]1)c1c(c3ccc(c4c2c(C)n(c4C)CCCC)[nH]3)c(C)n(c1C)CCCC
• Title of publication: Cyclo[4]pyrrole with <i>α</i>-<i>β</i> direct linkages.
• Authors of publication: Sun, Yuhua; Kitahara, Riku; Ichino, Tomoya; Ide, Yuki; Senboku, Hisanori; Shimizu, Soji; Tanaka, Takayuki; Inokuma, Yasuhide
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 46
• Pages of publication: 19571 - 19576
• a: 9.0906 ± 0.0008 Å
• b: 9.1054 ± 0.0005 Å
• c: 9.2735 ± 0.0005 Å
• α: 62.149 ± 0.006°
• β: 61.589 ± 0.007°
• γ: 65.472 ± 0.007°
• Cell volume: 578.3 ± 0.08 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No