Information card for entry 7006874

Structure parameters

• Formula: C28 H40 B2 Cl4 F4 N6 O4 P W
• Calculated formula: C28 H40 B2 Cl4 F4 N6 O4 P W
• SMILES: [W]123([P]45OCC(CO4)(CO5)CC)([n]4n([BH](n5[n]1c(C)cc5C)n1[n]2c(C)cc1C)c(cc4C)C)(C#[O])C(=C3C)C.C(Cl)Cl.C(Cl)Cl.[B](F)(F)(F)[F-]
• Title of publication: Structural consequences of the one-electron reduction of d4 [Mo(CO)2(eta-PhC[triple bond]CPh)Tp']+ and the electronic structure of the d5 radicals [M(CO)L(eta-MeC[triple bond]CMe)Tp'] {L = CO and P(OCH2)3CEt}.
• Authors of publication: Adams, Christopher J.; Bartlett, Ian M.; Boonyuen, Supakorn; Connelly, Neil G.; Harding, David J.; Hayward, Owen D.; McInnes, Eric J. L.; Orpen, A. Guy; Quayle, Michael J.; Rieger, Philip H.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 28
• Pages of publication: 3466 - 3477
• a: 15.0648 ± 0.0015 Å
• b: 21.148 ± 0.004 Å
• c: 13.1921 ± 0.0016 Å
• α: 90°
• β: 114.265 ± 0.001°
• γ: 90°
• Cell volume: 3831.6 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 9
• 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: 0.0455
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0646
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No