Information card for entry 7002129

Structure parameters

• Chemical name: (Bn2Cyclam)Zr(NH2,6Me-Ph)2
• Formula: C46 H68 N6 Zr
• Calculated formula: C46 H68 N6 Zr
• SMILES: C1CN2CCCN(Cc3ccccc3)CCN([Zr]2(Nc2c(cccc2C)C)Nc2c(cccc2C)C)CCCN1Cc1ccccc1.C(C)CCCC
• 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: 20.007 ± 0.004 Å
• b: 23.681 ± 0.004 Å
• c: 9.2392 ± 0.0017 Å
• α: 90°
• β: 101.377 ± 0.016°
• γ: 90°
• Cell volume: 4291.4 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.095
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No