Information card for entry 7243202

Structure parameters

• Common name: M1015F18
• Formula: C42 H50 N4 S2
• Calculated formula: C42 H50 N4 S2
• SMILES: c1(ccc(c2c1nsn2)c1ccc(cc1)CCCCCCCCC)c1ccc(c2c1nsn2)c1ccc(cc1)CCCCCCCCC
• Title of publication: A high contrast mechanochromic luminescent diacetylene-linked bis-benzothiadiazole derivative
• Authors of publication: Echeverri, Marcelo; Ruiz, Constanza; Gómez-Lor, Berta
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 34
• Pages of publication: 5925 - 5930
• a: 7.7495 ± 0.0002 Å
• b: 33.5689 ± 0.0008 Å
• c: 39.6305 ± 0.0009 Å
• α: 68.5122 ± 0.0014°
• β: 88.362 ± 0.0015°
• γ: 84.7067 ± 0.0016°
• Cell volume: 9551.9 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.2474
• Residual factor for significantly intense reflections: 0.0771
• Weighted residual factors for significantly intense reflections: 0.1569
• Weighted residual factors for all reflections included in the refinement: 0.2341
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No