Information card for entry 1519470

Structure parameters

• Formula: C73 H61 As3 B F3 Fe N4
• Calculated formula: C73 H61 As3 B F3 Fe N4
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]162345[As]2(c3ccccc3F)c3ccccc3[As]1(c1c(cccc1)F)c1ccccc1[As]6(c1ccccc1F)c1ccccc21.CC#N.CC#N.CC#N.CC#N.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: C73H61As3BF3FeN4
• Authors of publication: Amoroso, Angelo; Coles, Simon J.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2002
• Pages of publication: 879
• a: 15.65 ± 0.0003 Å
• b: 14.7771 ± 0.0004 Å
• c: 27.3245 ± 0.0005 Å
• α: 90°
• β: 102.417 ± 0.002°
• γ: 90°
• Cell volume: 6171.3 ± 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: 0.1309
• Residual factor for significantly intense reflections: 0.0894
• Weighted residual factors for significantly intense reflections: 0.2464
• Weighted residual factors for all reflections included in the refinement: 0.2826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No