Information card for entry 4318968

Structure parameters

• Common name: Zr(dpma)2.C6H6
• Formula: C28 H32 N6 Zr
• Calculated formula: C28 H32 N6 Zr
• SMILES: [Zr]1234(n5cccc5C[N]2(Cc2n1ccc2)C)n1cccc1C[N]4(Cc1n3ccc1)C.c1ccccc1
• Title of publication: Group-4 η1-Pyrrolyl Complexes Incorporating N,N-Di(pyrrolyl-α-methyl)-N-methylamine
• Authors of publication: Yahong Li; Angie Turnas; James T. Ciszewski; Aaron L. Odom
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 6298 - 6306
• a: 8.7315 ± 0.0012 Å
• b: 15.993 ± 0.002 Å
• c: 18.719 ± 0.003 Å
• α: 90°
• β: 96.471 ± 0.002°
• γ: 90°
• Cell volume: 2597.3 ± 0.6 ų
• Cell temperature: 417 ± 2 K
• Ambient diffraction temperature: 417 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No