Information card for entry 4506630

Structure parameters

• Formula: C22 H13 Cl N4 O
• Calculated formula: C22 H13 Cl N4 O
• Title of publication: Adducts of TCNQ with Neutral Nitrogen Bases. Their Rationalization in Terms of Intermolecular Charge-Transfer (CT) or Electron Donor‒Acceptor (EDA) Interactions
• Authors of publication: Bertolasi, Valerio; Gilli, Paola; Gilli, Gastone
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 4758
• a: 8.0466 ± 0.0003 Å
• b: 10.2842 ± 0.0004 Å
• c: 11.7394 ± 0.0006 Å
• α: 100.304 ± 0.0017°
• β: 94.3235 ± 0.0015°
• γ: 109.7 ± 0.002°
• Cell volume: 890.15 ± 0.07 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0867
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1816
• Weighted residual factors for all reflections included in the refinement: 0.1972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No