Information card for entry 1556406

Structure parameters

• Common name: CT-1?DMF
• Chemical name: (HHTP)(HAT-CN)(6DMF)
• Formula: C54 H54 N18 O12
• Calculated formula: C54 H54 N18 O12
• SMILES: c1c2c(c3c(c4c2cc(O)c(O)c4)cc(O)c(O)c3)cc(O)c1O.c12nc(c(nc2c2nc(c(nc2c2nc(c(nc12)C#N)C#N)C#N)C#N)C#N)C#N.O=CN(C)C.O=CN(C)C.O=CN(C)C.N(C=O)(C)C.N(C=O)(C)C.O=CN(C)C
• Title of publication: A new design strategy for redox-active molecular assemblies with crystalline porous structures for lithium-ion batteries.
• Authors of publication: Nakashima, Kensuke; Shimizu, Takeshi; Kamakura, Yoshinobu; Hinokimoto, Akira; Kitagawa, Yasutaka; Yoshikawa, Hirofumi; Tanaka, Daisuke
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 1
• Pages of publication: 37 - 43
• a: 16.615 ± 0.004 Å
• b: 27.205 ± 0.005 Å
• c: 13.426 ± 0.003 Å
• α: 90°
• β: 112.678 ± 0.004°
• γ: 90°
• Cell volume: 5600 ± 2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.101
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1618
• Weighted residual factors for all reflections included in the refinement: 0.1931
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No