Information card for entry 4076151

Structure parameters

• Formula: C20 H56 B18 Cl4 N2 O4 Zr2
• Calculated formula: C20 H56 B18 Cl4 N2 O4 Zr2
• SMILES: [BH]1234[BH]567[BH]89%10[BH]%11%126[BH]625[BH]251[BH]1%13%14[C]%158([CH]321[Zr]12347%10([N](CC%15)(C2)C)[O](CC[O]1C)[Zr]12478%10([BH]%15%16%17[BH]%18%191[BH]1%202[BH]2%21%19[BH]%19%16%18[BH]%16%18%15[BH]%15%22%23[C]1([CH]4%17%16%15)([BH]%202%22[BH]%21%19%18%23)CC[N]7(C%10)C)[O]3CC[O]8C)[BH]9%11%13[BH]%1265%14.C(Cl)Cl.C(Cl)Cl
• Title of publication: Highly Electrophilic Half-Sandwich Group 4 Metallacarborane Alkyls. C−H/C−O Activation and Alkyne Insertion Reactions at Neutral Metal Complexes
• Authors of publication: Cheung, Mak-Shuen; Chan, Hoi-Shan; Xie, Zuowei
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 22
• Pages of publication: 5217
• a: 9.841 ± 0.0008 Å
• b: 10.3306 ± 0.0008 Å
• c: 11.1206 ± 0.0009 Å
• α: 69.973 ± 0.002°
• β: 73.988 ± 0.002°
• γ: 76.753 ± 0.002°
• Cell volume: 1009.57 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1353
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No