Information card for entry 1512747

Structure parameters

• Formula: C192 H206 Ba7 N16 O14
• Calculated formula: C192 H206 Ba7 N16 O14
• SMILES: [Ba]12([n]3ccccc3)([n]3ccccc3)([n]3ccccc3)[O](c3c(cccc3C)C)[Ba]([O]1c1c(C)cccc1C)([O]2c1c(cccc1C)C)([n]1ccccc1)([n]1ccccc1)Oc1c(cccc1C)C.[Ba]12([n]3ccccc3)([n]3ccccc3)([n]3ccccc3)[O](c3c(cccc3C)C)[Ba]([O]1c1c(C)cccc1C)([O]2c1c(cccc1C)C)([n]1ccccc1)([n]1ccccc1)Oc1c(cccc1C)C.[Ba]12([n]3ccccc3)([n]3ccccc3)([n]3ccccc3)[O](c3c(cccc3C)C)[Ba]34([O]1c1c(cccc1C)C)([O]2c1c(cccc1C)C)[O](c1c(cccc1C)C)[Ba]([O]3c1c(cccc1C)C)([O]4c1c(cccc1C)C)([n]1ccccc1)([n]1ccccc1)[n]1ccccc1
• Title of publication: Synthesis and characterization of the heavy alkaline earth aryloxide congeners
• Authors of publication: Timothy J. Boyle; Leigh Anna M. Steele; Alia Saad
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 394
• Pages of publication: 259 - 268
• a: 13.0462 ± 0.0003 Å
• b: 13.2414 ± 0.0003 Å
• c: 27.9351 ± 0.0008 Å
• α: 92.484 ± 0.002°
• β: 98.851 ± 0.002°
• γ: 104.285 ± 0.001°
• Cell volume: 4604.2 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0863
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1619
• Weighted residual factors for all reflections included in the refinement: 0.2191
• Goodness-of-fit parameter for all reflections included in the refinement: 0.833
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No