Information card for entry 4321184

Structure parameters

• Formula: C50 H51 B9 Cl N P2
• Calculated formula: C50 H51 B9 Cl N P2
• SMILES: [P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.Cl[B]1234[BH]567[BH]891[BH]16[BH]6%107[BH]25[BH]246[BH]38[BH]91%102.C(#N)C
• Title of publication: Synthesis of Monohalogeno Derivatives of closo-[B~9~H~9~]^2-^. Crystal Structures of (Ph~4~P)~2~[1-XB~9~H~8~]*CH~3~CN (X = Cl, Br, I)
• Authors of publication: Katja Siegburg; Wilhelm Preetz
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 3280 - 3282
• a: 10.658 ± 0.01 Å
• b: 32.862 ± 0.006 Å
• c: 13.787 ± 0.005 Å
• α: 90 ± 0.005°
• β: 96.47 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 4798 ± 5 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No