Information card for entry 4103244

Structure parameters

• Formula: C54 H68 N16 O5
• Calculated formula: C54 H68 N16 O5
• SMILES: c1c(cc2cc1n1nnc(c3[nH]c(C(c4[nH]c(c5cn(c6cc(cc(c6)n6nnc(c7[nH]c(C(c8[nH]c(c9cn2nn9)cc8)(C)C)cc7)c6)C(C)(C)C)nn5)cc4)(C)C)cc3)c1)C(C)(C)C.OC.OC.O.OC.OC
• 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: 18.799 ± 0.004 Å
• b: 7.4924 ± 0.0015 Å
• c: 23.685 ± 0.005 Å
• α: 90°
• β: 125.38 ± 0.03°
• γ: 90°
• Cell volume: 2720 ± 1.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 1 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.1945
• Residual factor for significantly intense reflections: 0.0929
• Weighted residual factors for significantly intense reflections: 0.2083
• Weighted residual factors for all reflections included in the refinement: 0.27
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.710747 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No