Information card for entry 1519790

Structure parameters

• Formula: C18 H11 Cl Fe N2
• Calculated formula: C18 H11 Cl Fe N2
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)c1c(cc(c(c1)C#N)C#N)Cl
• Title of publication: C18H11ClFeN2
• Authors of publication: Barnes, Sarah; Holliman, Peter J.; Male, Louise; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2007
• Pages of publication: 105
• a: 7.373 ± 0.0005 Å
• b: 13.2476 ± 0.001 Å
• c: 30.324 ± 0.002 Å
• α: 90°
• β: 93.123 ± 0.004°
• γ: 90°
• Cell volume: 2957.5 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1121
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No