Information card for entry 4025043

Structure parameters

• Formula: C23 H28 N8 O3
• Calculated formula: C23 H28 N8 O3
• SMILES: O.OC.OC.N1c2nc(N(C)c3nc(Nc4nc(Nc5nc1ccc5)ccc4)ccc3)ccc2
• 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: 13.971 ± 0.003 Å
• b: 9.757 ± 0.002 Å
• c: 17.757 ± 0.004 Å
• α: 90°
• β: 102.14 ± 0.03°
• γ: 90°
• Cell volume: 2366.5 ± 0.8 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0622
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No