Information card for entry 4326853

Structure parameters

• Formula: C19 H21 N5 O2
• Calculated formula: C19 H21 N5 O2
• SMILES: C1([O-])=C(C(=O)C(C=C1NCCCC)=[NH+]CCCC)C(C#N)=C(C#N)C#N
• Title of publication: Reactivity of TCNE or TCNQ Derivatives of Quinonoid Zwitterions: Platinum-Induced HCN Elimination vs Oxidative-Addition
• Authors of publication: Thomas Kauf; Pierre Braunstein
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 11472 - 11480
• a: 9.8756 ± 0.0007 Å
• b: 14.1464 ± 0.0007 Å
• c: 14.603 ± 0.0008 Å
• α: 74.673 ± 0.003°
• β: 89.656 ± 0.003°
• γ: 79.527 ± 0.003°
• Cell volume: 1932.9 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1384
• Residual factor for significantly intense reflections: 0.0898
• Weighted residual factors for significantly intense reflections: 0.2229
• Weighted residual factors for all reflections included in the refinement: 0.26
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No