Information card for entry 7041799

Structure parameters

• Formula: C40 H50 B20 N2 P2 S2
• Calculated formula: C40 H50 B20 N2 P2 S2
• SMILES: S(S[C]1234[BH]567[BH]89%10[BH]%11%12%13[BH]%141([BH]1%15%12[BH]%129%11[BH]968[BH]625[BH]3%141[BH]%15%1296)[C]47%10%13N=P(c1ccccc1)(c1ccccc1)c1ccccc1)[C]1234[BH]567[BH]89%10[BH]%11%12%13[BH]%141([BH]1%15%12[BH]%129%11[BH]968[BH]625[BH]3%141[BH]%15%1296)[C]47%10%13N=P(c1ccccc1)(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: 12.3152 ± 0.0014 Å
• b: 13.293 ± 0.0014 Å
• c: 16.4955 ± 0.0017 Å
• α: 105.459 ± 0.006°
• β: 106.507 ± 0.007°
• γ: 99.016 ± 0.007°
• Cell volume: 2415.2 ± 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: 0.0984
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No