Information card for entry 7151423

Structure parameters

• Common name: 1-Phenyl-2,5-bis(5-(tricyanoethenyl)-2-thienyl)pyrrole/p- xylene complex
• Formula: C64 H32 N14 S4
• Calculated formula: C64 H32 N14 S4
• SMILES: C(#N)C(=C(c1ccc(s1)c1ccc(n1c1ccccc1)c1sc(cc1)C(=C(C#N)C#N)C#N)C#N)C#N.c1cc(ccc1C)C.C(#N)C(=C(c1ccc(c2ccc(n2c2ccccc2)c2sc(cc2)C(=C(C#N)C#N)C#N)s1)C#N)C#N
• Title of publication: Formation of gold-like metal-lustrous inclusion crystals from 1-phenyl-2,5-bis[5-(tricyanoethenyl)-2-thienyl]pyrrole host and an electron-donating aromatic guest
• Authors of publication: Ogura, Katsuyuki; Zhao, Rui; Mizuoka, Takashi; Akazome, Motohiro; Matsumoto, Shoji
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 21
• Pages of publication: 3845
• a: 9.935 ± 0.003 Å
• b: 27.547 ± 0.01 Å
• c: 12.211 ± 0.006 Å
• α: 90°
• β: 124.93 ± 0.05°
• γ: 90°
• Cell volume: 2740 ± 3 ų
• Cell temperature: 298 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: 0.112
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for all reflections: 0.153
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections: 2.516
• Goodness-of-fit parameter for significantly intense reflections: 0.978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No