Information card for entry 1520275

Structure parameters

• Formula: C17.5 H36.5 Cl0.5 N10 O8 P6
• Calculated formula: C17.33 H36.66 Cl0.66 N10 O8 P6
• SMILES: ClCCl.P12(OCC3(CO1)COP1(OC3)=N[P@@]3(OCCCN3)=N[P@@]3(OCCCN3)=N1)=N[P@]1(OCCCN1)=N[P@]1(OCCCN1)=N2
• Title of publication: C17.50H36.50Cl0.50N10O8P6
• Authors of publication: Coles, Simon J.; Hursthouse, Michael B.; Davies, David B.; Kilic, Adem
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2008
• Pages of publication: 417
• a: 9.6107 ± 0.0003 Å
• b: 13.1064 ± 0.0003 Å
• c: 13.7556 ± 0.0004 Å
• α: 95.945 ± 0.002°
• β: 108.667 ± 0.001°
• γ: 103.67 ± 0.002°
• Cell volume: 1564.51 ± 0.08 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: 0.1308
• Residual factor for significantly intense reflections: 0.1088
• Weighted residual factors for significantly intense reflections: 0.2639
• Weighted residual factors for all reflections included in the refinement: 0.2806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No