Information card for entry 7031185

Structure parameters

• Formula: C48 H56 Cl6 N2 O8 Zr
• Calculated formula: C48 H56 Cl6 N2 O8 Zr
• SMILES: c1(c(cccc1)Cl)O[Zr](Oc1c(cccc1)Cl)(Oc1c(cccc1)Cl)(Oc1c(cccc1)Cl)(Oc1ccccc1Cl)Oc1c(cccc1)Cl.[NH2+](C)C.O1CCCC1.[NH2+](C)C.O1CCCC1
• Title of publication: Homoleptic phenolate complexes of zirconium(iv): syntheses and structural characterization of the first six coordinate complexes
• Authors of publication: Rosen, Thomas C.; Kirschbaum, Kristin; Giolando, Dean M.
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 1
• Pages of publication: 120
• a: 10.604 ± 0.002 Å
• b: 13.538 ± 0.003 Å
• c: 18.379 ± 0.004 Å
• α: 90°
• β: 97.43 ± 0.03°
• γ: 90°
• Cell volume: 2616.3 ± 1 ų
• Cell temperature: 193 ± 1 K
• Ambient diffraction temperature: 193 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0707
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No