Information card for entry 4070095

Structure parameters

• Formula: C36 H43 N4 O0 P S2 Zr
• Calculated formula: C36 H43 N4 P S2 Zr
• SMILES: c1(ccccc1)[P]12c3c(ccs3)N(c3c(cc(cc3C)C)C)[Zr]2(N(c2c1scc2)c1c(cc(cc1C)C)C)(N(C)C)N(C)C
• Title of publication: Synthesis and Characterization of a New Thiophene-Bridged Diamidophosphine [NPN] Donor Set and Its Coordination Chemistry with Zirconium(IV): Unexpected Deprotonation−Lithiation Sequence with a Mesitylaminothiophene Precursor
• Authors of publication: Ménard, Gabriel; Jong, Howard; Fryzuk, Michael D.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 17
• Pages of publication: 5253
• a: 34.159 ± 0.004 Å
• b: 14.2705 ± 0.0016 Å
• c: 15.7812 ± 0.0018 Å
• α: 90°
• β: 101.325 ± 0.005°
• γ: 90°
• Cell volume: 7543 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0858
• 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