Information card for entry 7226561

Structure parameters

• Common name: etp-terpyridine
• Chemical name: etptpy
• Formula: C36 H27 N3 O2
• Calculated formula: C36 H27 N3 O2
• SMILES: n1ccccc1c1nc(cc(c1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)C(=O)OCC)c1ncccc1
• Title of publication: Lattice interactions of terpyridines and their derivatives ‒ free terpyridines and their protonated forms
• Authors of publication: Lee, Young Hoon; Kim, Jee Young; Kim, Yang; Hayami, Shinya; Shin, Jong Won; Harrowfield, Jack; Stefankiewicz, Artur R.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 41
• Pages of publication: 8059
• a: 22.883 ± 0.005 Å
• b: 8.352 ± 0.0017 Å
• c: 14.445 ± 0.003 Å
• α: 90°
• β: 106.61 ± 0.03°
• γ: 90°
• Cell volume: 2645.5 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1422
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No