Information card for entry 7051009

Structure parameters

• Chemical name: [Chloro-tris(5-tertbutylpyrazole)zinc(II)] [6,7,8,9,10-pentabromo-pentahydro-closo-1-carbanonaborate] hydrate
• Formula: C22 H43 B9 Br5 Cl N6 O Zn
• Calculated formula: C22 H43 B9 Br5 Cl N6 O Zn
• SMILES: [Zn](Cl)([n]1[nH]c(cc1)C(C)(C)C)([n]1[nH]c(cc1)C(C)(C)C)[n]1[nH]c(cc1)C(C)(C)C.O.[B]123([B]456([B]781([B]192([B]234([BH]349[BH]981[BH]157[BH]623[CH]491)Br)Br)Br)Br)Br
• Title of publication: Carbaborane salts of [ZnCl(HpztBu)3]+, a host for inorganic anions (HpztBu???=???5-tert-butylpyrazole)
• Authors of publication: Renard, Sylvie L.; Franken, Andreas; Kilner, Colin A.; Kennedy, John D.; Halcrow, Malcolm A.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2002
• Journal volume: 26
• Journal issue: 11
• Pages of publication: 1634
• a: 24.011 ± 0.0002 Å
• b: 12.3005 ± 0.0001 Å
• c: 27.2856 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8058.73 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No