Information card for entry 4310352

Structure parameters

• Common name: Zr(But-bpy)(NMe2)(tpa
• Formula: C37 H49 Cl4 N7 Zr
• Calculated formula: C37 H49 Cl4 N7 Zr
• SMILES: [Zr]1234(n5cccc5C[N]3(Cc3n1ccc3)Cc1n2ccc1)([n]1c(cc(cc1)C(C)(C)C)c1[n]4ccc(c1)C(C)(C)C)N(C)C.ClCCl.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: 8.5527 ± 0.0018 Å
• b: 23.37 ± 0.005 Å
• c: 20.101 ± 0.004 Å
• α: 90°
• β: 99.27 ± 0.004°
• γ: 90°
• Cell volume: 3965.2 ± 1.4 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: 0.1391
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1557
• Weighted residual factors for all reflections included in the refinement: 0.1926
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No