Information card for entry 2007681

Structure parameters

• Chemical name: trans-Bis(chloro)tetrakis(pyridine)iron(II) Di(1,8-diazabicyclo[5.4.0]undec-7-ene hydrochloride)
• Formula: C38 H54 Cl4 Fe N8
• Calculated formula: C38 H54 Cl4 Fe N8
• SMILES: [n]1(ccccc1)[Fe]([n]1ccccc1)([n]1ccccc1)([n]1ccccc1)(Cl)Cl.C1CC[NH+]=C2CCCCCN12.[Cl-].C1CC[NH+]=C2CCCCCN12.[Cl-]
• Title of publication: Bis(1,8-diazabicyclo[5.4.0]undec-7-en-8-ium) <i>trans</i>-Dichlorotetra(pyridine-<i>N</i>)iron(II) Dichloride
• Authors of publication: Karsten, Peter; Strähle, Joachim
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 10
• Pages of publication: 1406 - 1408
• a: 7.2582 ± 0.0014 Å
• b: 9.585 ± 0.002 Å
• c: 15.47 ± 0.003 Å
• α: 93.626 ± 0.012°
• β: 101.703 ± 0.011°
• γ: 101.479 ± 0.01°
• Cell volume: 1026.8 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for all reflections: 0.161
• Weighted residual factors for all reflections included in the refinement: 0.154
• Goodness-of-fit parameter for all reflections: 1.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No