Information card for entry 7224618

Structure parameters

• Chemical name: Bis[1,4,8,9-tetraaza-triphenylene]-di[isothiocyanato]iron(II)bis-(1,2-dichloroethane) solvate
• Formula: C34 H24 Cl4 Fe N10 S2
• Calculated formula: C34 H24 Cl4 Fe N10 S2
• Title of publication: Structures and spin states of crystalline [Fe(NCS)2L2] and [FeL3]2+complexes (L = an annelated 1,10-phenanthroline derivative)
• Authors of publication: Kulmaczewski, Rafal; Halcrow, Malcolm A.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 14
• Pages of publication: 2570
• a: 8.6431 ± 0.0003 Å
• b: 12.538 ± 0.0005 Å
• c: 16.8933 ± 0.0007 Å
• α: 100.234 ± 0.003°
• β: 97.965 ± 0.003°
• γ: 101.09 ± 0.003°
• Cell volume: 1739.4 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No