Information card for entry 7002132

Structure parameters

• Chemical name: (Bn2Cyclam)Zr(N2,6iPr-Ph)
• Formula: C36 H51 N5 Zr
• Calculated formula: C36 H51 N5 Zr
• SMILES: [Zr]123([N]4(Cc5ccccc5)CCCN3CC[N]1(Cc1ccccc1)CCCN2CC4)=Nc1c(cccc1C(C)C)C(C)C
• Title of publication: Synthesis and structural studies of amido, hydrazido and imido zirconium(iv) complexes incorporating a diamido/diamine cyclam-based ligand
• Authors of publication: Munhá, Rui F.; Veiros, Luis F.; Duarte, M. Teresa; Fryzuk, Michael D.; Martins, Ana M.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 36
• Pages of publication: 7494 - 7508
• a: 9.2564 ± 0.0015 Å
• b: 10.6519 ± 0.0016 Å
• c: 19.043 ± 0.004 Å
• α: 101.146 ± 0.011°
• β: 95.359 ± 0.012°
• γ: 110.215 ± 0.008°
• Cell volume: 1702.3 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0661
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No