Information card for entry 4029133

Structure parameters

• Formula: C18 H10 N4 S2
• Calculated formula: C18 H10 N4 S2
• SMILES: S(c1nc(C#N)c(nc1Sc1ccccc1)C#N)c1ccccc1
• Title of publication: Role of steric hindrance in the newman-kwart rearrangement and in the synthesis and photophysical properties of arylsulfanyl tetrapyrazinoporphyrazines.
• Authors of publication: Novakova, Veronika; Miletin, Miroslav; Filandrová, Tereza; Lenčo, Juraj; Růžička, Aleš; Zimcik, Petr
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 5
• Pages of publication: 2082 - 2093
• a: 11.346 ± 0.0006 Å
• b: 12.6179 ± 0.0009 Å
• c: 13.123 ± 0.0008 Å
• α: 90°
• β: 120.487 ± 0.004°
• γ: 90°
• Cell volume: 1618.98 ± 0.19 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No