Information card for entry 1519753

Structure parameters

• Formula: C47 H39 Cl5 Fe Ni P3
• Calculated formula: C47 H38 Cl5 Fe Ni P3
• SMILES: [Ni]1(Cl)(Cl)[P]([c]23[cH]4[Fe]56789%102([c]2(P(c%11ccccc%11)c%11ccccc%11)[cH]5[cH]6[cH]7[cH]82)[c]3([cH]%10[cH]49)[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.ClC(Cl)Cl
• Title of publication: C46H38Cl2FeNiP3, CHCl3
• Authors of publication: Butler, Ian R.; Coles, Simon J.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2005
• Pages of publication: 1106
• a: 10.6819 ± 0.0002 Å
• b: 28.4913 ± 0.0006 Å
• c: 15.1257 ± 0.0003 Å
• α: 90°
• β: 106.986 ± 0.001°
• γ: 90°
• Cell volume: 4402.56 ± 0.15 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0707
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No