Information card for entry 1519810

Structure parameters

• Formula: C46 H67 B Cl3 D Fe N2
• Calculated formula: C46 H68 B Cl3 Fe N2
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)[B](C#N)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.C(CCC)[N+](CCCC)(CCCC)CCCC.ClC(Cl)Cl
• Title of publication: (C29H31BFeN) . (C16H36N) . (CDCl3)
• Authors of publication: Aldridge, Simon; Male, Louise; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2007
• Pages of publication: 338
• a: 11.9359 ± 0.0003 Å
• b: 17.2845 ± 0.0005 Å
• c: 21.4406 ± 0.0006 Å
• α: 90°
• β: 92.581 ± 0.002°
• γ: 90°
• Cell volume: 4418.8 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• 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: 0.144
• Residual factor for significantly intense reflections: 0.0815
• Weighted residual factors for significantly intense reflections: 0.1343
• Weighted residual factors for all reflections included in the refinement: 0.1617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No