Information card for entry 4103243

Structure parameters

• Formula: C98 H160 N19 O10 P2
• Calculated formula: C98 H160 N19 O10 P2
• SMILES: P(=O)([O-])([O-])OP(=O)([O-])[O-].n12nnc(c3[nH]c(C(c4[nH]c(c5nnn(c6cc(cc(n7nnc(c8[nH]c(C(c9[nH]c(c%10nnn(c%11cc(cc1c%11)C(C)(C)C)c%10)cc9)(C)C)cc8)c7)c6)C(C)(C)C)c5)cc4)(C)C)cc3)c2.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.O.O.O
• Title of publication: A Pyrrolyl-Based Triazolophane: A Macrocyclic Receptor With CH and NH Donor Groups That Exhibits a Preference for Pyrophosphate Anions
• Authors of publication: Jonathan L. Sessler; Jiajia Cai; Han-Yuan Gong; Xiaoping Yang; Jonathan F. Arambula; Benjamin P. Hay
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 14058 - 14060
• a: 17.507 ± 0.004 Å
• b: 39.237 ± 0.008 Å
• c: 24.684 ± 0.005 Å
• α: 90°
• β: 131.52 ± 0.03°
• γ: 90°
• Cell volume: 12695 ± 8 ų
• Cell temperature: 113 ± 1 K
• Ambient diffraction temperature: 113 ± 1 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: 0.1368
• Residual factor for significantly intense reflections: 0.0979
• Weighted residual factors for significantly intense reflections: 0.2669
• Weighted residual factors for all reflections included in the refinement: 0.2973
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.710747 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No