Information card for entry 7029300

Structure parameters

• Formula: C25 H42 B10 N2 Zr
• Calculated formula: C25 H42 B10 N2 Zr
• SMILES: [Zr]123456789(N(C(=N\C%10CCCCC%10)\[C]%10%11%12%13[C]%14%15%161[BH]1%17%10[BH]%10%18%14[BH]%14%19%15[BH]%15%11%16[BH]%11%16%19[BH]%19%18%14[BH]%14%17%10[BH]%10%121[BH]%13%15%11[BH]%16%19%14%10)C1CCCCC1)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]6[cH]7[cH]8[cH]91
• Title of publication: Novel inorganic heterocycles from dimetalated carboranylamidinates.
• Authors of publication: Harmgarth, Nicole; Gräsing, Daniel; Dröse, Peter; Hrib, Cristian G.; Jones, Peter G.; Lorenz, Volker; Hilfert, Liane; Busse, Sabine; Edelmann, Frank T.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 13
• Pages of publication: 5001 - 5013
• a: 10.4438 ± 0.0004 Å
• b: 10.7747 ± 0.0004 Å
• c: 13.2968 ± 0.0006 Å
• α: 107.827 ± 0.004°
• β: 96.672 ± 0.004°
• γ: 93.456 ± 0.003°
• Cell volume: 1407.49 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No