Information card for entry 4310353

Structure parameters

• Common name: ZrCl(NHMe2)2(tpa)
• Formula: C20 H29 Cl3 N6 Zr
• Calculated formula: C20 H29 Cl3 N6 Zr
• SMILES: [Zr]123(Cl)(n4cccc4C[N]3(Cc3n1ccc3)Cc1n2ccc1)([NH](C)C)[NH](C)C.ClCCl
• Title of publication: Synthesis and Group 4 Complexes of Tris(pyrrolyl-α-methyl)amine
• Authors of publication: Yanhui Shi; Changsheng Cao; Aaron L. Odom
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 275 - 281
• a: 12.468 ± 0.003 Å
• b: 15.019 ± 0.003 Å
• c: 13.703 ± 0.003 Å
• α: 90°
• β: 107.116 ± 0.003°
• γ: 90°
• Cell volume: 2452.3 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No