Information card for entry 7224622

Structure parameters

• Chemical name: Tris[dipyrido[3,2-a:23-c]benzo[i]phenazine]iron(II) di-tetrafluoroborate hydrate tris-methanol solvate
• Formula: C69 H50 B2 F8 Fe N12 O4
• Calculated formula: C67.5 H42 B2 F8 Fe N12 O2.2
• 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: 9.7973 ± 0.0002 Å
• b: 23.8139 ± 0.0008 Å
• c: 27.5891 ± 0.0006 Å
• α: 95.037 ± 0.002°
• β: 98.452 ± 0.002°
• γ: 93.612 ± 0.002°
• Cell volume: 6323.5 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1237
• Residual factor for significantly intense reflections: 0.0851
• Weighted residual factors for significantly intense reflections: 0.2313
• Weighted residual factors for all reflections included in the refinement: 0.2698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No