Information card for entry 4326425

Structure parameters

• Formula: C50 H62 Br2 Mg2 N4 O5
• Calculated formula: C50 H62 Br2 Mg2 N4 O5
• SMILES: Br[Mg]12([O]3(CCCC3)[Mg](Br)([n]3n1c(cc3c1ccccc1)c1ccccc1)(n1[n]2c(cc1c1ccccc1)c1ccccc1)[O]1CCCC1)[O]1CCCC1.O1CCCC1.O1CCCC1
• Title of publication: Poly(pyrazolyl)aluminate Complexes Containing Aluminum-Hydrogen Bonds
• Authors of publication: Christopher J. Snyder; Mary Jane Heeg; Charles H. Winter
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 9210 - 9212
• a: 17.0633 ± 0.001 Å
• b: 15.1262 ± 0.0009 Å
• c: 18.7538 ± 0.0012 Å
• α: 90°
• β: 100.578 ± 0.003°
• γ: 90°
• Cell volume: 4758.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0589
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No