Information card for entry 7224614

Structure parameters

• Chemical name: Bis[1,4,8,9-tetraaza-triphenylene]-di[isothiocyanato]iron(II)
• Formula: C30 H16 Fe N10 S2
• Calculated formula: C30 H16 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: 7.7346 ± 0.0007 Å
• b: 14.8899 ± 0.0013 Å
• c: 23.801 ± 0.002 Å
• α: 90°
• β: 94.674 ± 0.009°
• γ: 90°
• Cell volume: 2732 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No