Information card for entry 7122603

Structure parameters

• Formula: C130 H89.64 N6 Ni O4.67 S
• Calculated formula: C130 H89.642 N6 Ni O4.672 S
• Title of publication: A single but hydrogen-bonded water molecule confined in an anisotropic subnanospace.
• Authors of publication: Hashikawa, Yoshifumi; Hasegawa, Shota; Murata, Yasujiro
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 97
• Pages of publication: 13686 - 13689
• a: 13.8823 ± 0.0018 Å
• b: 17.675 ± 0.002 Å
• c: 21.013 ± 0.003 Å
• α: 91.943 ± 0.002°
• β: 109.228 ± 0.002°
• γ: 108.323 ± 0.002°
• Cell volume: 4566.9 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0896
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1485
• Weighted residual factors for all reflections included in the refinement: 0.1745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No