Information card for entry 7045308

Structure parameters

• Formula: C21 H36 B10 N2 O2 Zr
• Calculated formula: C21 H36 B10 N2 O2 Zr
• SMILES: [Zr]123456789%10([cH]%11[cH]6[cH]5[cH]4[cH]3%11)([cH]3[cH]2[cH]7[cH]8[cH]93)N(/[N]1=C/C(=O)OC)CC([C]1234[C]567%10[BH]891[BH]1%105[BH]5%116[BH]627[BH]27%11[BH]%11%105[BH]591[BH]138[BH]462[BH]7%1151)CCCC
• Title of publication: Synthesis of carborane-fused carbo- and heterocycles via zirconacyclopentane intermediates.
• Authors of publication: Cui, Chun-Xiao; Ren, Shikuo; Qiu, Zaozao; Xie, Zuowei
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 7
• Pages of publication: 2453 - 2459
• a: 9.7113 ± 0.0018 Å
• b: 10.502 ± 0.002 Å
• c: 13.566 ± 0.003 Å
• α: 79.777 ± 0.004°
• β: 72.418 ± 0.003°
• γ: 88.988 ± 0.003°
• Cell volume: 1297 ± 0.4 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 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: 0.075
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 0.851
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No