Information card for entry 7002133

Structure parameters

• Chemical name: (Bn2Cyclam)ZrCl(NPhNPhBu)
• Formula: C47 H61 Cl N6 Zr
• Calculated formula: C47 H61 Cl N6 Zr
• SMILES: C1CN2CCC[N]3(CCN4CCC[N]1(Cc1ccccc1)[Zr]234(N(c1ccccc1)N(c1ccccc1)CCCC)Cl)Cc1ccccc1.Cc1ccccc1
• 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: 10.978 ± 0.006 Å
• b: 15.349 ± 0.008 Å
• c: 26.502 ± 0.015 Å
• α: 90°
• β: 101.019 ± 0.018°
• γ: 90°
• Cell volume: 4383 ± 4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0956
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No