Information card for entry 4029134

Structure parameters

• Formula: C30 H46 N4 S2
• Calculated formula: C30 N4 S2
• SMILES: S(c1c(cccc1C(C)C)C(C)C)c1nc(c(nc1Sc1c(C(C)C)cccc1C(C)C)C#N)C#N
• 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: 12.012 Å
• b: 28.901 Å
• c: 8.702 Å
• α: 90°
• β: 105.7°
• γ: 90°
• Cell volume: 2908.27 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0664
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1514
• Weighted residual factors for all reflections included in the refinement: 0.1638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.227
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No