Information card for entry 1551081

Structure parameters

• Common name: Triphenyldiphosphonium NDI direduced
• Chemical name: 'N,N-di-2,6-diisopropylphenyl-2,6-triphenyldiphosphonium-naphthalene-l,4,5,8-tetracarboxylic acid bisimide' ?
• Formula: C82 H76 Cl4 N2 O4 P2
• Calculated formula: C82 H76 Cl4 N2 O4 P2
• SMILES: c12c3c(cc([P+](c4ccccc4)(c4ccccc4)c4ccccc4)c4c3c(cc2[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)N(C4=O)c2c(cccc2C(C)C)C(C)C)C(=O)N(C1=O)c1c(cccc1C(C)C)C(C)C.C(Cl)Cl.c1ccccc1.C(Cl)Cl
• Title of publication: Doubly-Zwitterionic, Di-reduced, Highly Electron-Rich, Air-Stable Naphthalenediimides: Redox-Switchable Islands of Aromatic-Antiaromatic States
• Authors of publication: Mukhopadhyay, Pritam; Kumar, sharvan; Shukla, Jyoti; Mandal, Kalyanshis; Kumar, Yogendra; Prakash, Ravi; Ram, Panch
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 11.0052 ± 0.0006 Å
• b: 13.5844 ± 0.0007 Å
• c: 14.2986 ± 0.0008 Å
• α: 103.374 ± 0.002°
• β: 94.28 ± 0.003°
• γ: 111.83 ± 0.002°
• Cell volume: 1899.74 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1144
• Residual factor for significantly intense reflections: 0.0813
• Weighted residual factors for significantly intense reflections: 0.2181
• Weighted residual factors for all reflections included in the refinement: 0.2295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.393
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No