Information card for entry 4345821

Structure parameters

• Formula: C54 H40 B2 Hg N6 P2
• Calculated formula: C54 H40 B2 Hg N6 P2
• SMILES: [B](C#N)(C#N)(C#N)[Hg][B](C#N)(C#N)C#N.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Reaction of the Tricyanoborate Dianion [B(CN)3](2-) with HgCl2.
• Authors of publication: Bernhardt, Eduard; Bernhardt-Pitchougina, Vera; Jenne, Carsten
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 9
• Pages of publication: 5465 - 5470
• a: 9.3547 ± 0.0003 Å
• b: 10.105 ± 0.0003 Å
• c: 13.1185 ± 0.0004 Å
• α: 101.528 ± 0.003°
• β: 98.062 ± 0.002°
• γ: 95.253 ± 0.002°
• Cell volume: 1193.88 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0549
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No