Information card for entry 1568129

Structure parameters

• Formula: C44 H44 N2
• Calculated formula: C44 H44 N2
• SMILES: n1c2ccccc2c2c(c1[C@@H](CC)CCCC)c1ccc3c4c1c(c2)ccc4cc1c3c(nc2ccccc12)[C@H](CC)CCCC
• Title of publication: Angularly fused diaza-dinaphthopyrenes: regio-selective synthesis, crystal structures and isomer-dependent mechanochromic fluorescent properties.
• Authors of publication: Kou, Yan; Li, Guangwu; Han, Yi; Li, Mengwei; Wang, Tingting; Qu, Zhiyu; Chen, Yulan
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 3
• Pages of publication: 668 - 674
• a: 7.4324 ± 0.0005 Å
• b: 14.6018 ± 0.0014 Å
• c: 16.6369 ± 0.0014 Å
• α: 109.684 ± 0.008°
• β: 98.078 ± 0.007°
• γ: 93.683 ± 0.007°
• Cell volume: 1671.1 ± 0.3 ų
• Cell temperature: 113.15 K
• Ambient diffraction temperature: 113.15 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1649
• Residual factor for significantly intense reflections: 0.0887
• Weighted residual factors for significantly intense reflections: 0.2223
• Weighted residual factors for all reflections included in the refinement: 0.2772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No