Information card for entry 4075128

Structure parameters

• Common name: 1122 [Fe(Phenyltriazine-PNP-Ph)(CH3CN)3](BF4)2.3C2H4Cl2.H2O
• Formula: C45 H50 B2 Cl6 F8 Fe N8 O P2
• Calculated formula: C45 H50 B2.002 Cl6 F8.012 Fe N8 O P2
• Title of publication: Achiral and Chiral Transition Metal Complexes with Modularly Designed Tridentate PNP Pincer-Type Ligands Based on N-Heterocyclic Diamines
• Authors of publication: Benito-Garagorri, David; Becker, Eva; Wiedermann, Julia; Lackner, Wolfgang; Pollak, Martin; Mereiter, Kurt; Kisala, Joanna; Kirchner, Karl
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 8
• Pages of publication: 1900
• a: 11.6591 ± 0.0006 Å
• b: 11.67 ± 0.0006 Å
• c: 22.4063 ± 0.0011 Å
• α: 94.318 ± 0.001°
• β: 90.115 ± 0.001°
• γ: 115.918 ± 0.001°
• Cell volume: 2732.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No