Information card for entry 4085774

Structure parameters

• Formula: C97 H86 N2 Sm
• Calculated formula: C97 H86 N2 Sm
• SMILES: [Sm]123456789([n]%10ccccc%10c%10[n]1cccc%10)([c]1([c]2([c]3([c]4([c]51Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)[c]1([c]6([c]7([c]8([c]91Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1.c1(ccccc1)C
• Title of publication: Base-Free Lanthanoidocenes(II) Coordinated by Bulky Pentabenzylcyclopentadienyl Ligands
• Authors of publication: Selikhov, Alexander N.; Mahrova, Tatyana V.; Cherkasov, Anton V.; Fukin, Georgy K.; Larionova, Joulia; Long, Jêrome; Trifonov, Alexander A.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 10
• Pages of publication: 1991
• a: 12.0072 ± 0.0003 Å
• b: 13.2139 ± 0.0002 Å
• c: 24.1767 ± 0.0005 Å
• α: 76.5861 ± 0.0017°
• β: 79.8277 ± 0.0017°
• γ: 77.872 ± 0.0017°
• Cell volume: 3614.87 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0727
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No