Information card for entry 1565079

Structure parameters

• Chemical name: tetrakis(4-dihydroxyborylphenyl)adamantane dioxane disolvate water monosolvate
• Formula: C42 H54 B4 O13
• Calculated formula: C42 H54 B4 O13
• 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: 17.4201 ± 0.0007 Å
• b: 17.4201 ± 0.0007 Å
• c: 26.248 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7965.2 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.127
• Residual factor for significantly intense reflections: 0.1118
• Weighted residual factors for significantly intense reflections: 0.3483
• Weighted residual factors for all reflections included in the refinement: 0.3637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.67
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No