Information card for entry 4345129

Structure parameters

• Formula: C42 H98 Ba Ga Hf2 O14
• Calculated formula: C42 H98 Ba Ga Hf2 O14
• SMILES: [Hf]123([O]4([Hf]5([O]1([Ba]14([O]3C(C)C)([O]5C(C)C)([O]([Ga]([O]1C(C)C)(OC(C)C)OC(C)C)C(C)C)[O]C(C)C)C(C)C)([O]2C(C)C)(OC(C)C)OC(C)C)C(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: 19.1952 ± 0.0004 Å
• b: 14.5226 ± 0.0004 Å
• c: 41.735 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11634.2 ± 0.5 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0901
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1497
• Weighted residual factors for all reflections included in the refinement: 0.1774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No