Information card for entry 4061552

Structure parameters

• Formula: C46.5 H80 K Nd O10 S4
• Calculated formula: C46.5 H80 K Nd O10 S4
• SMILES: [Nd]123456789(SC%10=C(S1)SCCS%10)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)[c]1([c]6([c]7([c]8([c]91C)C)C)C)C.[K]12345678([O]9CC[O]1CC[O]2CC[O]3CC[O]4CC9)[O]1CC[O]5CC[O]6CC[O]7CC[O]8CC1.CCCCC
• 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: 16.0122 ± 0.0007 Å
• b: 16.3506 ± 0.0013 Å
• c: 22.3555 ± 0.0017 Å
• α: 74.262 ± 0.003°
• β: 75.035 ± 0.004°
• γ: 80.836 ± 0.005°
• Cell volume: 5417.3 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No