Information card for entry 7116942

Structure parameters

• Formula: C22 H12 K N9 O1.94
• Calculated formula: C22 H12 K N9 O1.936
• Title of publication: Formation of a nanometer-thick water layer at high humidity on a dynamic crystalline material composed of multi-interactive molecules
• Authors of publication: Yumi Yakiyama; Gil Ryeong Lee; Sung Yeon Kim; Yoshitaka Matsushita; Yasushi Morita; Moon Jeong Park; Masaki Kawano
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 6828
• a: 20.9259 ± 0.001 Å
• b: 20.9259 ± 0.001 Å
• c: 9.6322 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4217.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.1356
• Residual factor for significantly intense reflections: 0.0879
• Weighted residual factors for significantly intense reflections: 0.2505
• Weighted residual factors for all reflections included in the refinement: 0.2823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No