Information card for entry 7008385

Structure parameters

• Formula: C28 H46 N6 P4 S2
• Calculated formula: C28 H46 N6 P4 S2
• SMILES: P12N(C(C)(C)C)P(N2C(C)(C)C)Sc2ccccc2NP2N(C(C)(C)C)P(N2C(C)(C)C)Nc2c(S1)cccc2
• Title of publication: Selection of the cis and trans phosph(III)azane macrocycles [{P(mu-NtBu)}2(1-Y-2-NH-C6H4)]2(Y=O, S).
• Authors of publication: Garcia, Felipe; Goodman, Jonathan M.; Kowenicki, Richard A.; McPartlin, Mary; Riera, Lucia; Silva, Maria A.; Wirsing, Andreas; Wright, Dominic S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 10
• Pages of publication: 1764 - 1773
• a: 9.0091 ± 0.0018 Å
• b: 9.3028 ± 0.0019 Å
• c: 20.968 ± 0.004 Å
• α: 87.66 ± 0.03°
• β: 89.25 ± 0.03°
• γ: 79.64 ± 0.03°
• Cell volume: 1727.2 ± 0.6 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0745
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No