Information card for entry 4513964

Structure parameters

• Formula: C40 H32 N12 O18
• Calculated formula: C40 H32 N12 O18
• SMILES: C(CCN1C(=O)c2c3c(C1=O)ccc1C(=O)N(CCC[n+]4ccn(C)c4)C(=O)c(c31)cc2)[n+]1ccn(C)c1.N(=O)(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1[O-].N(=O)(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1[O-]
• Title of publication: Anion-Exchange Induced Strong π-π Interactions in Single Crystalline Naphthalene Diimide for Nitroexplosive Sensing: An Electronic Prototype for Visual on-Site Detection.
• Authors of publication: Kalita, Anamika; Hussain, Sameer; Malik, Akhtar Hussain; Barman, Ujjwol; Goswami, Namami; Iyer, Parameswar Krishnan
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2016
• Journal volume: 8
• Journal issue: 38
• Pages of publication: 25326 - 25336
• a: 10.2706 ± 0.0006 Å
• b: 10.4147 ± 0.0006 Å
• c: 11.7961 ± 0.0012 Å
• α: 101.167 ± 0.005°
• β: 98.645 ± 0.005°
• γ: 119.207 ± 0.003°
• Cell volume: 1035.4 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1776
• Residual factor for significantly intense reflections: 0.0745
• Weighted residual factors for significantly intense reflections: 0.198
• Weighted residual factors for all reflections included in the refinement: 0.2414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No