Information card for entry 7056585

Structure parameters

• Formula: C22 H14 N4 O4
• Calculated formula: C22 H14 N4 O4
• SMILES: c1(cc(ccc1N)N(=O)=O)C#Cc1ccc(C#Cc2cc(ccc2N)N(=O)=O)cc1
• Title of publication: Bis(4-nitroanilines) in interaction through a π-conjugated bridge: conformational effects and potential molecular switches
• Authors of publication: Farfán, Norberto; Santillan, Rosa; Garcia Ortega, Héctor; Guerrero, Tomas; Morales-Saavedra, O. G.; Lacroix, Pascal Georges
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 20
• Pages of publication: 11881 - 11890
• a: 4.4715 ± 0.0005 Å
• b: 6.6057 ± 0.0007 Å
• c: 16.7243 ± 0.0018 Å
• α: 101.339 ± 0.009°
• β: 91.268 ± 0.009°
• γ: 105.658 ± 0.01°
• Cell volume: 464.89 ± 0.09 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.1356
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 0.807
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No