Information card for entry 7202471

Structure parameters

• Formula: C9 H28 Br2 N3 O5 P
• Calculated formula: C9 H28 Br2 N3 O5 P
• SMILES: C(N1CC[NH+](C)CC[NH+](C)CC1)P(=O)(O)O.[Br-].[Br-].O.O
• Title of publication: Investigations into the efficacy of methyhlphosphonic acid functionalised 1,4,7-triazacyclononane ligands in bleaching catalysis
• Authors of publication: Shastri, Kirtida; Cheng, Eileen W. C.; Motevalli, Majid; Schofield, John; Wilkinson, Jennifer S.; Watkinson, Michael
• Journal of publication: Green Chemistry
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 9
• Pages of publication: 996
• a: 7.603 ± 0.0007 Å
• b: 9.1105 ± 0.0009 Å
• c: 13.0353 ± 0.0015 Å
• α: 89.455 ± 0.004°
• β: 75.731 ± 0.004°
• γ: 86.145 ± 0.006°
• Cell volume: 873.06 ± 0.16 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.157
• Residual factor for significantly intense reflections: 0.1243
• Weighted residual factors for significantly intense reflections: 0.3384
• Weighted residual factors for all reflections included in the refinement: 0.3619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No