Information card for entry 2104117

Structure parameters

• Chemical name: isocyanatobis(1,10-phenanthroline)copper(II) bromide
• Formula: C25 H16 Br Cu N5 O
• Calculated formula: C25 H16 Br Cu N5 O
• SMILES: [Br-].[Cu]12([n]3cccc4c3c3[n]1cccc3cc4)([n]1cccc3c1c1[n]2cccc1cc3)N=C=O
• Title of publication: Five-coordinate copper(II) complexes: crystal structures, spectroscopic properties and new extended structural pathways of [Cu(chelate)~2~<i>X</i>]<i>Y</i>, where chelate = dpyam, phen and bipy; <i>X</i> = pseudohalide ligands
• Authors of publication: Youngme, Sujittra; Phuengphai, Pongthipun; Pakawatchai, Chaveng; Kongsaeree, Palangpon; Chaichit, Narongsak
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 3
• Pages of publication: 318 - 329
• a: 8.9141 ± 0.0018 Å
• b: 10.448 ± 0.002 Å
• c: 12.291 ± 0.003 Å
• α: 78.688 ± 0.004°
• β: 81.562 ± 0.004°
• γ: 72.798 ± 0.003°
• Cell volume: 1067.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No