Information card for entry 4077833

Structure parameters

• Formula: C39 H53 N5 Zr
• Calculated formula: C39 H53 N5 Zr
• SMILES: [Zr]123(n4c5C(c6n3c(C(c3n2c(C(=c2[n]1c(C(c4cc5)(CC)CC)cc2)CC)cc3)(CC)CC)cc6)CC)N(C(=C)C)C(C)(C)C
• Title of publication: Porphodimethene−Zirconium: A New Entry into Zirconium Macrocycle Organometallic Chemistry
• Authors of publication: Bonomo, Lucia; Toraman, Gülsen; Solari, Euro; Scopelliti, Rosario; Floriani, Carlo
• Journal of publication: Organometallics
• Year of publication: 1999
• Journal volume: 18
• Journal issue: 25
• Pages of publication: 5198
• a: 9.1942 ± 0.0008 Å
• b: 10.9092 ± 0.0018 Å
• c: 17.887 ± 0.003 Å
• α: 89.771 ± 0.014°
• β: 87.736 ± 0.012°
• γ: 71.089 ± 0.013°
• Cell volume: 1695.9 ± 0.4 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0813
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.1399
• Weighted residual factors for all reflections included in the refinement: 0.1451
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No