Information card for entry 4001100

Structure parameters

• Formula: C44 H54 Ba O8 Zn2
• Calculated formula: C44 H54 Ba O8 Zn2
• SMILES: [Ba]123456([O]7C(Cc8cccc([O]1[Zn]([O]3c1cccc3CC([O]2c13)(C)C)CC)c78)(C)C)[O]1C(Cc2cccc([O]4[Zn]([O]6c3cccc4CC([O]5c34)(C)C)CC)c12)(C)C
• Title of publication: Synthesis and Characterization of Mixed-Metal Aryloxo-Organometallic Precursors for Oxide‒Ceramic Materials
• Authors of publication: John, Łukasz; Utko, Józef; Szafert, Sławomir; Jerzykiewicz, Lucjan B.; Kȩpiński, Leszek; Sobota, Piotr
• Journal of publication: Chemistry of Materials
• Year of publication: 2008
• Journal volume: 20
• Journal issue: 13
• Pages of publication: 4231 - 4239
• a: 10.508 ± 0.005 Å
• b: 11.444 ± 0.005 Å
• c: 19.927 ± 0.005 Å
• α: 89.19 ± 0.04°
• β: 82.22 ± 0.05°
• γ: 70.33 ± 0.05°
• Cell volume: 2234.4 ± 1.7 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0365
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.0708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No