Information card for entry 7016945

Structure parameters

• Formula: C54 H50 O2 P4 S4 Th
• Calculated formula: C54 H50 O2 P4 S4 Th
• SMILES: c1(ccccc1)P1(c2ccccc2)=C2P(c3ccccc3)(c3ccccc3)=[S][Th]3452(C(=P(c2ccccc2)(c2ccccc2)S3)P(c2ccccc2)(c2ccccc2)=[S]4)([O](C)CC[O]5C)S1
• Title of publication: The Th[double bond, length as m-dash]C double bond: an experimental and computational study of thorium poly-carbene complexes.
• Authors of publication: Ren, Wenshan; Deng, Xuebin; Zi, Guofu; Fang, De-Cai
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 38
• Pages of publication: 9662 - 9664
• a: 10.8832 ± 0.0012 Å
• b: 14.6759 ± 0.0017 Å
• c: 17.335 ± 0.002 Å
• α: 69.998 ± 0.002°
• β: 88.651 ± 0.002°
• γ: 75.203 ± 0.002°
• Cell volume: 2509.3 ± 0.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0711
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No