Information card for entry 7007513

Structure parameters

• Formula: C44 H63 Li N2 O P2 S
• Calculated formula: C44 H63 Li N2 O P2 S
• SMILES: P1(P(=[N]([Li](N1c1c(cccc1C(C)C)C(C)C)[O](CC)CC)c1c(cccc1C(C)C)C(C)C)(c1ccccc1)CCCC)(=S)c1ccccc1
• Title of publication: Zinc complexes of anionic NPPN and NP(S)PN ligands and rearrangement to the isomeric NPNP and NP(S)NP ligands in mercury complexes.
• Authors of publication: Copsey, May C.; Chivers, Tristram
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 34
• Pages of publication: 4114 - 4123
• a: 12.078 ± 0.002 Å
• b: 19.367 ± 0.004 Å
• c: 19.128 ± 0.004 Å
• α: 90°
• β: 101.09 ± 0.03°
• γ: 90°
• Cell volume: 4390.8 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0964
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No