Information card for entry 1558018

Structure parameters

• Formula: C2 H33 Be4 N15 S2
• Calculated formula: C2 H33 Be4 N15 S2
• SMILES: [S-]C#N.[S-]C#N.[NH2]1[Be]2([NH2][Be]3([NH2][Be]([NH2][Be]1([NH2]3)[NH3])([NH2]2)[NH3])[NH3])[NH3].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: 9.9563 ± 0.0002 Å
• b: 8.5843 ± 0.0001 Å
• c: 24.7099 ± 0.0004 Å
• α: 90°
• β: 97.454 ± 0.001°
• γ: 90°
• Cell volume: 2094.06 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0355
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0567
• Weighted residual factors for all reflections included in the refinement: 0.0597
• Goodness-of-fit parameter for all reflections included in the refinement: 0.905
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No