Information card for entry 4309406

Structure parameters

• Formula: C32 H64 Br4 N8 Ni2 O
• Calculated formula: C32 H64 Br4 N8 Ni2 O
• SMILES: Br[Ni]123(Br)[NH]4C(C)C(C(C)[NH]1CC[NH]2CCC[NH]3CC4)Cc1ccccc1CC1C([NH]2[Ni]34[NH](C1C)CC[NH]3CCC[NH]4CC2)C.[Br-].[Br-].O
• Title of publication: Solid-State Structures and Magnetic Properties of Halide-Bridged, Face-to-Face Bis-Nickel(II)-Macrocyclic Ligand Complexes: Ligand-Mediated Interchanges of Electronic Configuration
• Authors of publication: Konrad T. Szacilowski; Puhui Xie; Aramice Y. S. Malkhasian; Mary Jane Heeg; Manawadevi Y. Udugala-Ganehenege; Lowell E. Wenger; John F. Endicott
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 6019 - 6033
• a: 9.1751 ± 0.0005 Å
• b: 20.7021 ± 0.0013 Å
• c: 20.7219 ± 0.0013 Å
• α: 90°
• β: 95.941 ± 0.003°
• γ: 90°
• Cell volume: 3914.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.079
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No