Information card for entry 4073744

Structure parameters

• Formula: C64 H82 Li6 N4
• Calculated formula: C64 H82 Li6 N4
• SMILES: [Li]123N45([Li]6N78([Li]9%10N%11%12([Li]%13N1([Li]%11[c]1269c(cccc1C5)C%12)(Cc1[c]3%10%13([Li]47)c(ccc1)C8)c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(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: 20.091 ± 0.003 Å
• b: 19.288 ± 0.002 Å
• c: 29.998 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11625 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1887
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 0.874
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No