Information card for entry 7241667

Structure parameters

• Chemical name: 1,3,5-Triethynylbenzene
• Formula: C12 H6
• Calculated formula: C12 H6
• SMILES: c1(cc(cc(c1)C#C)C#C)C#C
• Title of publication: Toward the synthesis, fluorination and application of N–graphyne
• Authors of publication: Abdi, Gisya; Filip, Anna; Krajewski, Michał; Kazimierczuk, Krzysztof; Strawski, Marcin; Szarek, Paweł; Hamankiewicz, Bartosz; Mazej, Zoran; Cichowicz, Grzegorz; Leszczyński, Piotr J.; Fijałkowski, Karol J.; Szczurek, Andrzej
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 66
• Pages of publication: 40019 - 40029
• a: 19.0132 ± 0.001 Å
• b: 3.943 ± 0.0002 Å
• c: 23.6198 ± 0.0012 Å
• α: 90°
• β: 108.101 ± 0.002°
• γ: 90°
• Cell volume: 1683.12 ± 0.15 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 2
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No