Information card for entry 7019272

Structure parameters

• Formula: C34 H32 Fe2 N10 O4
• Calculated formula: C34 H32 Fe2 N10 O4
• SMILES: c12ccccc1C=[N]1[C@@H](C)C[N]3[Fe]41(N=N#N)(O2)[O](c1c(C=3)cccc1)[Fe]123([N](=Cc5c(cccc5)O2)[C@@H](C[N]1=Cc1ccccc1[O]43)C)N=N#N
• Title of publication: Cycloaddition reactivity studies of first-row transition metal-azide complexes and alkynes: an inorganic click reaction for metalloenzyme inhibitor synthesis.
• Authors of publication: Evangelio, Emi; Rath, Nigam P.; Mirica, Liviu M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 26
• Pages of publication: 8010 - 8021
• a: 8.5467 ± 0.0009 Å
• b: 13.5994 ± 0.0016 Å
• c: 14.4097 ± 0.0018 Å
• α: 90°
• β: 103.693 ± 0.006°
• γ: 90°
• Cell volume: 1627.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1011
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No