Information card for entry 4515184

Structure parameters

• Formula: C42 H58 N6 O8 S4
• Calculated formula: C42 H58 N6 O8 S4
• Title of publication: Cation-Directed Self-Assembly of Macrocyclic Diacetylene for Developing Chromogenic Polydiacetylene
• Authors of publication: Shin, Geon; Khazi, Mohammed Iqbal; Kundapur, Umesha; Kim, Bubsung; Kim, Youngmee; Lee, Chan Woo; Kim, Jong-Man
• Journal of publication: ACS Macro Letters
• Year of publication: 2019
• Pages of publication: 610
• a: 8.6791 ± 0.0005 Å
• b: 9.6319 ± 0.0005 Å
• c: 15.1062 ± 0.0008 Å
• α: 105.986 ± 0.0018°
• β: 94.3371 ± 0.0019°
• γ: 98.3631 ± 0.0019°
• Cell volume: 1192.16 ± 0.11 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.1752
• Residual factor for significantly intense reflections: 0.0773
• Weighted residual factors for significantly intense reflections: 0.1695
• Weighted residual factors for all reflections included in the refinement: 0.2132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No