Information card for entry 1520356

Structure parameters

• Formula: C6 H12 Cl10 N6 O2 P6
• Calculated formula: C6 H12 Cl10 N6 O2 P6
• SMILES: C(CCCCCOP1(=NP(=NP(=N1)(Cl)Cl)(Cl)Cl)Cl)OP1(=NP(=NP(=N1)(Cl)Cl)(Cl)Cl)Cl
• Title of publication: C6H12Cl10N6O2P6
• Authors of publication: Coles, Simon J.; Hursthouse, Michael B.; Kilic, A.; Davies, David B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2009
• Pages of publication: 715
• a: 30.8593 ± 0.0006 Å
• b: 6.0109 ± 0.0001 Å
• c: 14.3854 ± 0.0002 Å
• α: 90°
• β: 100.778 ± 0.001°
• γ: 90°
• Cell volume: 2621.31 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0868
• Residual factor for significantly intense reflections: 0.0827
• Weighted residual factors for significantly intense reflections: 0.2196
• Weighted residual factors for all reflections included in the refinement: 0.2211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No