Information card for entry 4338475

Structure parameters

• Common name: Fe-NNO
• Formula: C19 H18 Cl2 Fe N3 O
• Calculated formula: C19 H18 Cl2 Fe N3 O
• SMILES: [Fe]123(Cl)(Cl)Oc4c(C[N]2(Cc2[n]1cccc2)Cc1[n]3cccc1)cccc4
• Title of publication: Hydrogen evolution catalyzed by an iron polypyridyl complex in aqueous solutions.
• Authors of publication: Connor, G. P.; Mayer, K. J.; Tribble, C. S.; McNamara, W. R.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 11
• Pages of publication: 5408 - 5410
• a: 14.9012 ± 0.0002 Å
• b: 7.0531 ± 0.0001 Å
• c: 17.5715 ± 0.0003 Å
• α: 90°
• β: 103.085 ± 0.001°
• γ: 90°
• Cell volume: 1798.81 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0487
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No