Information card for entry 7041802

Structure parameters

• Formula: C42 H54 B20 N2 P2 S4
• Calculated formula: C42 H54 B20 N2 P2 S4
• SMILES: S(S[C]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]3%12%10[BH]%1091[BH]168[BH]685[BH]23([BH]%12%1016)[C]47%118N=P(c1c(SC)cccc1)(c1ccccc1)c1ccccc1)[C]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]3%12%10[BH]%1091[BH]158[BH]586[BH]23([BH]%12%1015)[C]47%118N=P(c1c(SC)cccc1)(c1ccccc1)c1ccccc1
• Title of publication: Deactivation of the coordinating ability of the iminophosphorane group by the effect of ortho-carborane.
• Authors of publication: Crujeiras, Pablo; Rodríguez-Rey, José Luis; Sousa-Pedrares, Antonio
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 8
• Pages of publication: 2572 - 2593
• a: 11.9947 ± 0.0012 Å
• b: 15.9662 ± 0.0015 Å
• c: 16.0932 ± 0.0016 Å
• α: 108.061 ± 0.005°
• β: 108.609 ± 0.005°
• γ: 105.405 ± 0.005°
• Cell volume: 2539.5 ± 0.5 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
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No