Information card for entry 4348864

Structure parameters

• Formula: C114 H171 K3 N6 O12
• Calculated formula: C114 H171 K3 N6 O12
• SMILES: C1[O]([K]23([O](C)CC[O]2C)([O](C1)C)[NH](c1c(N3c2c(cccc2C(C)C)C(C)C)cc2c3c(cc([N-]c4c(cccc4C(C)C)C(C)C)c(Nc4c(cccc4C(C)C)C(C)C)c3)c3c(c2c1)cc(N([K]12([O](C)CC[O]1C)[O](CC[O]2C)C)c1c(cccc1C(C)C)C(C)C)c(Nc1c(cccc1C(C)C)C(C)C)c3)c1c(cccc1C(C)C)C(C)C)C.[K]12([O](C)CC[O]1C)[O](CC[O]2C)C
• Title of publication: Multinuclear Alkali Metal Complexes of a Triphenylene-Based Hexamine and the Transmetalation to Tris(N-heterocyclic tetrylenes) (Ge, Sn, Pb).
• Authors of publication: Zhong, Fei; Yang, Xiaodong; Shen, Lingyi; Zhao, Yanxia; Ma, Hongwei; Wu, Biao; Yang, Xiao-Juan
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 17
• Pages of publication: 9112 - 9120
• a: 18.205 ± 0.003 Å
• b: 21.759 ± 0.004 Å
• c: 30.886 ± 0.006 Å
• α: 90°
• β: 95.18 ± 0.002°
• γ: 90°
• Cell volume: 12185 ± 4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• 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: 0.1408
• Residual factor for significantly intense reflections: 0.0831
• Weighted residual factors for significantly intense reflections: 0.1741
• Weighted residual factors for all reflections included in the refinement: 0.1929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No