Information card for entry 4507901

Structure parameters

• Formula: C22 H13 Cl N4 O
• Calculated formula: C22 H13 Cl N4 O
• Title of publication: Solid-State N‒H···O/O‒H···N Tautomerism in Resonance-Assisted 1-(Arylazo)-2-Naphthols and Its Through-Spaceπ* ←πPerturbation in TCNQ Cocrystals. A Variable-Temperature X-ray Crystal Study
• Authors of publication: Gilli, Gastone; Bertolasi, Valerio; Gilli, Paola
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 8
• Pages of publication: 3308
• a: 7.6982 ± 0.0002 Å
• b: 9.8709 ± 0.0002 Å
• c: 12.5206 ± 0.0003 Å
• α: 100.783 ± 0.001°
• β: 96.712 ± 0.001°
• γ: 104.231 ± 0.001°
• Cell volume: 892.59 ± 0.04 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: 0.0631
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No