Information card for entry 7012454

Structure parameters

• Formula: C40 H56 N8 P4 Zr
• Calculated formula: C40 H56 N8 P4 Zr
• SMILES: C(C)(C)(C)[N]12P3N(C(C)(C)C)P1N(c1ccccc1)[Zr]142(N3c2ccccc2)[N]2(C(C)(C)C)P(N(C(C)(C)C)P2N4c2ccccc2)N1c1ccccc1
• Title of publication: Bis(tert-butylamido)- and bis(arylamido)cyclodiphosph(iii)azane complexes of Ti, V, Zr and Hf: ligand substituent effects and coordination number
• Authors of publication: Moser, Daniel F.; Grocholl, Luke; Stahl, Lothar; Staples, Richard J.
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 7
• Pages of publication: 1402
• a: 21.799 ± 0.0005 Å
• b: 9.718 ± 0.0002 Å
• c: 20.4069 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4323.05 ± 0.16 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No