Information card for entry 1501609

Structure parameters

• Formula: C29 H16 N4 S4
• Calculated formula: C29 H16 N4 S4
• SMILES: S=C=Nc1ccc(cc1)C(c1ccc(cc1)N=C=S)(c1ccc(cc1)N=C=S)c1ccc(cc1)N=C=S
• Title of publication: Molecular tectonics - Use of urethanes and ureas derived from tetraphenylmethane and tetraphenylsilane to build porous chiral hydrogenbonded networks
• Authors of publication: Dominic Laliberté; Thierry Maris; James D. Wuest
• Journal of publication: Can. J. Chem.
• Year of publication: 2004
• Journal volume: 82
• Pages of publication: 386 - 398
• a: 11.649 ± 0.0001 Å
• b: 11.4547 ± 0.0001 Å
• c: 20.5132 ± 0.0001 Å
• α: 90°
• β: 95.89°
• γ: 90°
• Cell volume: 2722.74 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0711
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1727
• Weighted residual factors for all reflections included in the refinement: 0.181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No