Information card for entry 4113809

Structure parameters

• Formula: C68 H91 Cl2 N7 O
• Calculated formula: C68 H91 Cl2 N7 O
• SMILES: [Cl-].[Cl-].O.[nH]1c2c(c(c1c1[nH]c(c(c1CC)CC)c1[nH]c(c(c1CC)CC)c1[nH]c(c(c1CC)CC)c1[nH]c(c(c1CC)CC)c1[nH]c(c(c1CC)CC)c1[nH]c2c(c1CC)CC)CC)CC.c1ccccc1.c1ccccc1
• 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: 10.743 ± 0.0004 Å
• b: 11.5435 ± 0.0005 Å
• c: 26.1232 ± 0.0012 Å
• α: 99.666 ± 0.002°
• β: 98.104 ± 0.002°
• γ: 104.904 ± 0.002°
• Cell volume: 3027.9 ± 0.2 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: 0.2175
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.1499
• Weighted residual factors for all reflections included in the refinement: 0.198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No