Information card for entry 4335172

Structure parameters

• Formula: C53 H97 Al N4 O8 Si2 Zr
• Calculated formula: C53 H97 Al N4 O8 Si2 Zr
• SMILES: [Zr]1(O[Si](O[Al]2(O[Si](O1)(OC(C)(C)C)OC(C)(C)C)N(C(=CC(=[N]2c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)(OC(C)(C)C)OC(C)(C)C)(N(CC)CC)N(CC)CC
• Title of publication: Heterometallic Alumo- and Gallodisilicates with M(O-Si-O)2M' and [M(O-Si-O)2]2M' Cores (M = Al, Ga; M' = Ti, Zr, Hf)
• Authors of publication: Raúl Huerta-Lavorie; Diego Solis-Ibarra; Dana Victoria Báez-Rodríguez; Marisol Reyes-Lezama; M. de las Nieves Zavala-Segovia; Vojtech Jancik
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 6934 - 6943
• a: 12.4257 ± 0.0004 Å
• b: 13.0671 ± 0.0005 Å
• c: 37.4401 ± 0.0013 Å
• α: 90°
• β: 91.881 ± 0.001°
• γ: 90°
• Cell volume: 6075.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0352
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No