Information card for entry 7224619

Structure parameters

• Chemical name: Bis[1,4,8,9-tetraaza-triphenylene]-di[isothiocyanato]iron(II)di-pyridine solvate
• Formula: C40 H26 Fe N12 S2
• Calculated formula: C40 H26 Fe N12 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: 13.329 ± 0.0009 Å
• b: 16.1844 ± 0.0009 Å
• c: 17.3536 ± 0.0008 Å
• α: 90°
• β: 110.324 ± 0.007°
• γ: 90°
• Cell volume: 3510.5 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0462
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No