Information card for entry 1565078

Structure parameters

• Chemical name: tetrakis(4-metoxyhydroxyborylphenyl)adamantane water disolvate
• Formula: C38 H48 B4 O10
• Calculated formula: C38 H48 B4 O10
• Title of publication: Design of solvatomorphic structures based on a polyboronated tetraphenyladamantane molecular tecton
• Authors of publication: Drapała, Jakub; Marek-Urban, Paulina H.; Klimkowski, Piotr; Urbanowicz, Karolina A.; Gontarczyk, Krzysztof; Woźniak, Krzysztof; Luliński, Sergiusz; Durka, Krzysztof
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 46
• Pages of publication: 8169 - 8182
• a: 11.2591 ± 0.0007 Å
• b: 11.2591 ± 0.0007 Å
• c: 7.1282 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 903.62 ± 0.1 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 81
• Hermann-Mauguin space group symbol: P -4
• Hall space group symbol: P -4
• Residual factor for all reflections: 0.0741
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1759
• Weighted residual factors for all reflections included in the refinement: 0.1872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No