Information card for entry 4501727

Structure parameters

• Formula: C35 H32 N4 O6 S2
• Calculated formula: C35 H32 N4 O6 S2
• SMILES: S(=O)(=O)([O-])c1ccc(cc1)C.S(=O)(=O)([O-])c1ccc(cc1)C.[nH+]1ccc(C(c2cc[nH+]cc2)(c2ccncc2)c2ccncc2)cc1
• Title of publication: Hydrogen-Bonded Quartz-type Network of Diprotonated Tetrakis(4-pyridyl)methane Dications
• Authors of publication: Matsumoto, Kouzou; Inokuchi, Daisuke; Hirao, Yasukazu; Kurata, Hiroyuki; Kubo, Takashi
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 7
• Pages of publication: 2854
• a: 15.7545 ± 0.0003 Å
• b: 11.5379 ± 0.0002 Å
• c: 17.5318 ± 0.0005 Å
• α: 90°
• β: 92.025 ± 0.0006°
• γ: 90°
• Cell volume: 3184.83 ± 0.12 ų
• Cell temperature: 200.1 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for all reflections included in the refinement: 0.1456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No