Information card for entry 4113808

Structure parameters

• Formula: C52 H66 F6 N6 O4
• Calculated formula: C52 H66 F6 N6 O4
• SMILES: c12c(c(c(c3c(c(c(c4[nH]c(c(c4CC)CC)c4c(c(c(c5c(c(c(c6[nH]c2c(c6CC)CC)[nH]5)CC)CC)[nH]4)CC)CC)[nH]3)CC)CC)[nH]1)CC)CC.FC(F)(F)C(=O)[O-].FC(F)(F)C(=O)[O-]
• Title of publication: Formation and Properties of Cyclo[6]pyrrole and Cyclo[7]pyrrole
• Authors of publication: Thomas Köhler; Daniel Seidel; Vincent Lynch; Forrest O. Arp; Zhongping Ou; Karl M. Kadish; Jonathan L. Sessler
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 6872 - 6873
• a: 10.9346 ± 0.0004 Å
• b: 11.0747 ± 0.0004 Å
• c: 11.5478 ± 0.0004 Å
• α: 64.377 ± 0.002°
• β: 74.543 ± 0.002°
• γ: 89.209 ± 0.002°
• Cell volume: 1206.97 ± 0.08 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0747
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No