Information card for entry 1558014

Structure parameters

• Formula: Be4 H42 N22
• Calculated formula: Be4 H42 N22
• SMILES: [NH2]([Be]1([NH3])[NH2]2)[Be]([NH3])([NH2][Be]2([NH3])[NH2][Be]2([NH2]1)[NH3])[NH2]2.N#N=[N-].N.N.N.N#N=[N-].N.N.N
• Title of publication: Speciation of Be2+ in acidic liquid ammonia and formation of tetra- and octanuclear beryllium amido clusters
• Authors of publication: Müller, Matthias; Karttunen, Antti J.; Buchner, Magnus R.
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 21
• Pages of publication: 5415 - 5422
• a: 13.4543 ± 0.0003 Å
• b: 10.5289 ± 0.0003 Å
• c: 16.9967 ± 0.0004 Å
• α: 90°
• β: 111.134 ± 0.002°
• γ: 90°
• Cell volume: 2245.79 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No