Information card for entry 1549497

Structure parameters

• Chemical name: ONdP(BC)
• Formula: C37 H28 N O P
• Calculated formula: C37 H28 N O P
• SMILES: P(c1ccc(C(=O)c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1)(c1ccccc1)c1ccccc1
• Title of publication: Weak interactions but potent effect: tunable mechanoluminescence by adjusting intermolecular C-H···π interactions.
• Authors of publication: Xie, Zongliang; Yu, Tao; Chen, Junru; Ubba, Eethamukkala; Wang, Leyu; Mao, Zhu; Su, Tongtong; Zhang, Yi; Aldred, Matthew P.; Chi, Zhenguo
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 26
• Pages of publication: 5787 - 5794
• a: 21.3348 ± 0.0009 Å
• b: 5.9392 ± 0.0002 Å
• c: 23.3779 ± 0.001 Å
• α: 90°
• β: 102.485 ± 0.004°
• γ: 90°
• Cell volume: 2892.2 ± 0.2 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.1587
• Residual factor for significantly intense reflections: 0.1496
• Weighted residual factors for significantly intense reflections: 0.3314
• Weighted residual factors for all reflections included in the refinement: 0.3358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No