Information card for entry 7121876

Structure parameters

• Formula: C14 H16 Cl2 N2 O6
• Calculated formula: C14 H16 Cl2 N2 O6
• Title of publication: Drastic rearrangement of self-assembled hydrogen-bonded tapes in a molecular crystal.
• Authors of publication: Donoshita, Masaki; Hayashi, Mikihiro; Ikeda, Ryuichi; Yoshida, Yukihiro; Morikawa, Shota; Sugimoto, Kunihisa; Kitagawa, Hiroshi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 62
• Pages of publication: 8571 - 8574
• a: 4.987 ± 0.003 Å
• b: 7.592 ± 0.004 Å
• c: 11.718 ± 0.006 Å
• α: 72.926 ± 0.006°
• β: 89.449 ± 0.006°
• γ: 71.157 ± 0.006°
• Cell volume: 399.6 ± 0.4 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.1135
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.70301 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No