Information card for entry 4501265

Structure parameters

• Formula: C30 H86 Br10 Ce4 O14
• Calculated formula: C30 H86 Br10 Ce4 O14
• SMILES: C(C)(C)[OH][Ce]1234([OH]C(C)C)([OH2])[OH]5[Ce]6([OH]C(C)C)([OH]C(C)C)([Br][Ce]75([OH]C(C)C)([OH]C(C)C)([OH2])([OH]3[Ce]([Br]1)([Br]2)(Br)([OH]C(C)C)([OH]C(C)C)(Br)[Br]7)[Br]6)(Br)(Br)[Br]4.OC(C)C.OC(C)C
• Title of publication: Crystal Growth, Structural Motifs, and Optical Properties of Molecular and Polymeric Cerium Halide Materials
• Authors of publication: Vaughn, Shae Anne; Severance, Rachel C.; Smith, Mark D.; zur Loye, Hans-Conrad
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 11
• Pages of publication: 5072
• a: 10.9064 ± 0.0007 Å
• b: 11.6119 ± 0.0008 Å
• c: 14.151 ± 0.001 Å
• α: 108.177 ± 0.001°
• β: 111.473 ± 0.001°
• γ: 95.749 ± 0.001°
• Cell volume: 1537.25 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.026
• Residual factor for significantly intense reflections: 0.0208
• Weighted residual factors for significantly intense reflections: 0.0451
• Weighted residual factors for all reflections included in the refinement: 0.0465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No