Information card for entry 4061549

Structure parameters

• Formula: C64 H100 K2 Nd2 O4 S8
• Calculated formula: C64 H100 K2 Nd2 O4 S8
• SMILES: C12S[Nd]3456789%10([c]%11([c]3([c]4([c]5([c]6%11C)C)C)C)C)(SC=1SCCS2)[c]1([c]%10([c]9([c]8([c]71C)C)C)C)C.[K]([O]1CCCC1)[O]1CCCC1
• Title of publication: Lanthanide(III) / Actinide(III) Differentiation in Mixed Cyclopentadienyl / Dithiolene Compounds from X-Ray Diffraction and Density Functional Theory Analysis
• Authors of publication: Roger, M.; Belkhiri, L.; Thuéry, P.; Arliguie, T.; Fourmigué, M.; Boucekkine, A.; Ephritikhine, M.
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 21
• Pages of publication: 4940 - 4952
• a: 13.8713 ± 0.0019 Å
• b: 15.9521 ± 0.0015 Å
• c: 16.005 ± 0.002 Å
• α: 90°
• β: 98.245 ± 0.016°
• γ: 90°
• Cell volume: 3504.9 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No