Information card for entry 1519778

Structure parameters

• Formula: C21 H22 Fe0.5 N Ni0.5 O2 P S2
• Calculated formula: C21 H22 Fe0.5 N Ni0.5 O2 P S2
• Title of publication: C21H22Fe0.5N1Ni0.5O2P1S2
• Authors of publication: Devillanova, Francesco; Aragoni, Carla; Arca, Massimiliano; Huth, Susanne L.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2006
• Pages of publication: 231
• a: 9.1961 ± 0.0003 Å
• b: 10.5439 ± 0.0004 Å
• c: 12.5033 ± 0.0004 Å
• α: 113.948 ± 0.002°
• β: 98.202 ± 0.002°
• γ: 95.732 ± 0.002°
• Cell volume: 1079.84 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0734
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No