Information card for entry 7120933

Structure parameters

• Chemical name: BP-TPY
• Formula: C27 H26 B N3 O2
• Calculated formula: C27 H26 B N3 O2
• SMILES: O1C(C)(C)C(OB1c1ccc(c2cc(nc(c2)c2ccccn2)c2ccccn2)cc1)(C)C
• Title of publication: Bright NUV mechanofluorescence from a terpyridine-based pure organic crystal.
• Authors of publication: Sun, Qikun; Tang, Liangliang; Zhang, Zhenzhen; Zhang, Kai; Xie, Zongliang; Chi, Zhenguo; Zhang, Haichang; Yang, Wenjun
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 54
• Journal issue: 1
• Pages of publication: 94 - 97
• a: 18.721 ± 0.001 Å
• b: 6.531 ± 0.001 Å
• c: 23.84 ± 0.001 Å
• α: 90°
• β: 128.652 ± 0.016°
• γ: 90°
• Cell volume: 2276.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0981
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1334
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No