Information card for entry 4073747

Structure parameters

• Formula: C56 H70 Hf Li2 N4 O4
• Calculated formula: C56 H70 Hf Li2 N4 O4
• SMILES: [Hf]12345[N]6(c7cc(cc(c7)C)C)[Li]7([O](C)CC[O]7C)[N]1(Cc1c3c(ccc1)C[N]2(c1cc(cc(c1)C)C)[Li]1([O](C)CC[O]1C)[N]4(Cc1c5c(ccc1)C6)c1cc(cc(c1)C)C)c1cc(cc(c1)C)C
• Title of publication: Synthesis and Characterization of (2,6-iPrNCN)HfCl2-and (3,5-MeNCN)2Hf2-(where NCN = 2,6-bis[phenylazanidyl]methylphenyl): New Trianionic Pincer Ligands
• Authors of publication: Koller, Jürgen; Sarkar, Soumya; Abboud, Khalil A.; Veige, Adam S.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 22
• Pages of publication: 5438
• a: 39.443 ± 0.004 Å
• b: 16.5027 ± 0.0017 Å
• c: 16.2419 ± 0.0017 Å
• α: 90°
• β: 98.916 ± 0.002°
• γ: 90°
• Cell volume: 10444.4 ± 1.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0933
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 0.868
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No