Information card for entry 7110390

Structure parameters

• Chemical name: tetrakis(4-Ethynylphenyl)methane
• Formula: C33 H20
• Calculated formula: C33 H20
• SMILES: c1(ccc(cc1)C#C)C(c1ccc(cc1)C#C)(c1ccc(cc1)C#C)c1ccc(cc1)C#C
• Title of publication: Weak hydrogen bonding between acetylenic groups: the formation of diamondoid nets in the crystal structure of tetrakis(4-ethynylphenyl)methane†
• Authors of publication: Galoppini, Elena; Gilardi, Richard
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 2
• Pages of publication: 173
• a: 12.9197 ± 0.0004 Å
• b: 12.9197 ± 0.0004 Å
• c: 7.2357 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1207.77 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 2
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for all reflections: 0.0993
• Weighted residual factors for significantly intense reflections: 0.0951
• Goodness-of-fit parameter for all reflections: 1.054
• Goodness-of-fit parameter for significantly intense reflections: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No