Information card for entry 7052868

Structure parameters

• Formula: C40 H32 N4
• Calculated formula: C40 H32 N4
• SMILES: c12nc3c4c(c2ccc2ncc(CCCC)cc12)c1c2c(nc5c6cc(CCCC)cnc6ccc5c2c4ccc3)ccc1
• Title of publication: Tetraazaarenes by the ceramidonine approach
• Authors of publication: Sarkar, Parantap; Jeon, Ie-Rang; Durola, Fabien; Bock, Harald
• Journal of publication: New Journal of Chemistry
• Year of publication: 2012
• Journal volume: 36
• Journal issue: 3
• Pages of publication: 570
• a: 9.1783 ± 0.0017 Å
• b: 11.032 ± 0.002 Å
• c: 14.83 ± 0.003 Å
• α: 108.315 ± 0.012°
• β: 90.603 ± 0.01°
• γ: 100.772 ± 0.009°
• Cell volume: 1396.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1629
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.1831
• Weighted residual factors for all reflections included in the refinement: 0.2308
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No