Information card for entry 1502555

Structure parameters

• Formula: C22 H20 Cl2 N4
• Calculated formula: C22 H20 Cl2 N4
• SMILES: ClCCl.[nH]1c2ccccc2c2CCN3C4(C(=NCC4)c12)c1c(N=C3)cccc1
• Title of publication: An approach to the hexacyclic skeleton of trigonoliimines.
• Authors of publication: Feng, Pengju; Fan, Yukai; Xue, Fazhen; Liu, Weigang; Li, Songlei; Shi, Yian
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 21
• Pages of publication: 5827 - 5829
• a: 11.46 ± 0.002 Å
• b: 13.277 ± 0.002 Å
• c: 12.839 ± 0.002 Å
• α: 90°
• β: 94.73 ± 0.03°
• γ: 90°
• Cell volume: 1946.9 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0711
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1598
• Weighted residual factors for all reflections included in the refinement: 0.1645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No