Information card for entry 7234010

Structure parameters

• Formula: C10 H8 Cl N3
• Calculated formula: C10 H8 Cl N3
• SMILES: Clc1c(N(C)C)cc(c(c1)C#N)C#N
• Title of publication: Synthesis and photophysical characterization of dimethylamine-derived Zn(ii)phthalocyanines: exploring their potential as selective chemosensors for trinitrophenol
• Authors of publication: N. Venkatramaiah; Deisy M. G. C. Rocha; P. Srikanth; Filipe A. Almeida Paz; Joao P. C. Tome
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2015
• Journal volume: 3
• Pages of publication: 1056 - 1067
• a: 7.0606 ± 0.0004 Å
• b: 7.0918 ± 0.0004 Å
• c: 10.4983 ± 0.0006 Å
• α: 76.075 ± 0.003°
• β: 71.33 ± 0.003°
• γ: 77.999 ± 0.003°
• Cell volume: 478.45 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.045
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No