Information card for entry 1554118

Structure parameters

• Formula: C44 H26 N4 S
• Calculated formula: C44 H26 N4 S
• SMILES: s1c(c2ccc3n(c4ccc(cc4c3c2)c2ccc3n(c4c(c3c2)cccc4)c2ccccc2)c2ccccc2)ccc1C=C(C#N)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: 10.498 ± 0.004 Å
• b: 11.83 ± 0.004 Å
• c: 18.204 ± 0.006 Å
• α: 105.686 ± 0.006°
• β: 91.636 ± 0.007°
• γ: 93.649 ± 0.006°
• Cell volume: 2169.7 ± 1.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.2039
• Residual factor for significantly intense reflections: 0.0925
• Weighted residual factors for significantly intense reflections: 0.1893
• Weighted residual factors for all reflections included in the refinement: 0.2149
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No