Information card for entry 4345131

Structure parameters

• Formula: C48 H112 Ba O18 Zr4
• Calculated formula: C48 H112 Ba O18 Zr4
• SMILES: [O]12[Ba]34567([O]8(C(C)C)[Zr]1([O](C(C)C)[Zr]28([O]4C(C)C)(OC(C)C)OC(C)C)([O]3C(C)C)(OC(C)C)OC(C)C)[O](C(C)C)[Zr]12(OC(C)C)([O]5[Zr]([O]61C(C)C)([O]2C(C)C)([O]7C(C)C)(OC(C)C)OC(C)C)OC(C)C
• 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: 57.995 ± 0.005 Å
• b: 12.444 ± 0.005 Å
• c: 19.562 ± 0.005 Å
• α: 90 ± 0.005°
• β: 97.022 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 14012 ± 7 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No