Information card for entry 4345127

Structure parameters

• Formula: C54 H126 Ba2 I2 O18 Zr4
• Calculated formula: C54 H126 Ba2 I2 O18 Zr4
• SMILES: [Zr]123(OC(C)C)([O]4([Zr]5([O]1([Ba]4([O]2C(C)C)[O]5C(C)C)C(C)C)(OC(C)C)([O]3C(C)C)OC(C)C)C(C)C)OC(C)C.[I-]
• Title of publication: Three at a Time: Step by Step to Heterotermetallic Molecules.
• Authors of publication: Heidemann, Tim; Mathur, Sanjay
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 1
• Pages of publication: 234 - 240
• a: 12.1282 ± 0.0003 Å
• b: 19.3448 ± 0.0005 Å
• c: 21.0636 ± 0.0005 Å
• α: 90°
• β: 123.826 ± 0.002°
• γ: 90°
• Cell volume: 4105.4 ± 0.2 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No