Information card for entry 1543391

Structure parameters

• Formula: C40 H29 B N2 O2
• Calculated formula: C40 H29 B N2 O2
• SMILES: O1[B]2(Oc3c(c4c1ccc1c4cccc1)c1ccccc1cc3)[N](N(C)c1ccccc1)=C(c1c2cccc1)c1ccccc1
• Title of publication: A colour-tunable chiral AIEgen: reversible coordination, enantiomer discrimination and morphology visualization
• Authors of publication: Roose, Jesse; Leung, Anakin Chun Sing; Wang, Jia; Peng, Qian; Sung, Herman H.-Y.; Williams, Ian Duncan; Tang, Ben Zhong
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 9
• Pages of publication: 6106
• a: 10.13364 ± 0.00019 Å
• b: 14.6711 ± 0.0002 Å
• c: 19.7677 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2938.9 ± 0.09 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No