Information card for entry 1565081

Structure parameters

• Chemical name: tetrakis(4-(hydroxymetoxy)borylphenyl)adamantane urea cocrystal
• Formula: C19.5 H24 B2 N O4.5
• Calculated formula: C19.5 H24 B2 N O4.5
• 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: 16.1648 ± 0.0015 Å
• b: 16.1648 ± 0.0015 Å
• c: 7.1212 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1860.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 85
• Hermann-Mauguin space group symbol: P 4/n :2
• Hall space group symbol: -P 4a
• Residual factor for all reflections: 0.1946
• Residual factor for significantly intense reflections: 0.1508
• Weighted residual factors for significantly intense reflections: 0.3939
• Weighted residual factors for all reflections included in the refinement: 0.4235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No