Information card for entry 4025042

Structure parameters

• Formula: C22 H20 N8
• Calculated formula: C22 H20 N8
• SMILES: n1c2N(c3nc(Nc4nc(N(c5nc(Nc1ccc2)ccc5)C)ccc4)ccc3)C
• Title of publication: Synthesis of (NH)m(NMe)4-m-Bridged Calix[4]pyridines and the Effect of NH Bridge on Structure and Properties
• Authors of publication: En-Xuan Zhang; De-Xian Wang; Zhi-Tang Huang; Mei-Xiang Wang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 8595 - 8603
• a: 22.734 ± 0.005 Å
• b: 10.295 ± 0.002 Å
• c: 17.953 ± 0.004 Å
• α: 90°
• β: 112.86 ± 0.03°
• γ: 90°
• Cell volume: 3871.7 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0903
• Residual factor for significantly intense reflections: 0.0716
• Weighted residual factors for significantly intense reflections: 0.1489
• Weighted residual factors for all reflections included in the refinement: 0.1569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.202
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No