Information card for entry 4315324

Structure parameters

• Formula: C86 H132 N16 O20 P6
• Calculated formula: C86 H132 N16 O20 P6
• SMILES: P1(=O)(NP(=NP(=[NH+]1)(NC1CCCCC1)NC1CCCCC1)(NC1CCCCC1)NC1CCCCC1)NCc1ccccc1.P1(=O)(NP(=NP(=[NH+]1)(NC1CCCCC1)NC1CCCCC1)(NC1CCCCC1)NC1CCCCC1)NCc1ccccc1.O=C(O)c1c(O)cc(c(O)c1)C(=O)O.O=C(O)c1c(O)cc(c(O)c1)C(=O)[O-].O=C(O)c1c(O)cc(c(O)c1)C(=O)[O-]
• Title of publication: Aqueous Chemistry of Chlorocyclophosphazenes: Phosphates {PO2}, Phosphamides {P(O)NHR}, and the first Phosphites {PHO} and Pyrophosphates {(PO)2O} of These Heterocycles
• Authors of publication: Joanne Ledger; Ramamoorthy Boomishankar; Alexander Steiner
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 3896 - 3904
• a: 11.4182 ± 0.001 Å
• b: 20.1146 ± 0.0017 Å
• c: 23.768 ± 0.002 Å
• α: 65.877 ± 0.002°
• β: 80.423 ± 0.002°
• γ: 89.878 ± 0.002°
• Cell volume: 4899.5 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1001
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No