Information card for entry 1554116

Structure parameters

• Formula: C34 H17 N5 S2
• Calculated formula: C34 H17 N5 S2
• SMILES: C(#N)C(=Cc1ccc(c2ccc3c(c2)c2c(ccc(c2)c2ccc(C=C(C#N)C#N)s2)n3c2ccccc2)s1)C#N
• Title of publication: Construction of a Layered Hydrogen-Bonded Organic Framework Showing High-Contrast Mechanoresponsive Luminescence Turn-On
• Authors of publication: Peng, Yu-Xin; Gan, Yi-Tao; Shi, Rong-Guang; Huang, Wei; Tao, Tao
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2018
• Journal volume: 122
• Journal issue: 51
• Pages of publication: 29488
• a: 8.283 ± 0.002 Å
• b: 12.815 ± 0.004 Å
• c: 16.686 ± 0.004 Å
• α: 67.954 ± 0.007°
• β: 78.039 ± 0.006°
• γ: 84.714 ± 0.007°
• Cell volume: 1605.8 ± 0.7 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.09
• Residual factor for significantly intense reflections: 0.0745
• Weighted residual factors for significantly intense reflections: 0.2183
• Weighted residual factors for all reflections included in the refinement: 0.2263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No