Information card for entry 2014740

Structure parameters

• Chemical name: Tris[4-(4-nitrophenyl)-3-aza-3-butenyl]amine
• Formula: C27 H27 N7 O6
• Calculated formula: C27 H27 N7 O6
• SMILES: O=N(=O)c1ccc(cc1)/C=N/CCN(CC/N=C/c1ccc(N(=O)=O)cc1)CC/N=C/c1ccc(N(=O)=O)cc1
• Title of publication: Tris[4-(4-nitrophenyl)-3-aza-3-butenyl]amine: π-stacked chains of hydrogen-bonded <i>R</i>_<b>2</b>^<b>2</b>(26) dimers
• Authors of publication: Glidewell, Christopher; Low, John N.; Skakle, Janet M. S.; Wardell, James L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o75 - o77
• a: 7.802 ± 0.0002 Å
• b: 12.5233 ± 0.0005 Å
• c: 13.892 ± 0.0006 Å
• α: 83.5872 ± 0.0018°
• β: 89.022 ± 0.002°
• γ: 72.611 ± 0.002°
• Cell volume: 1287.01 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0997
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes