Information card for entry 4347120

Structure parameters

• Chemical name: Bismuth triiodide dipyridophenazine
• Formula: C42 H34 Bi2 I6 N10 O2
• Calculated formula: C42 H34 Bi2 I6 N10 O2
• SMILES: c1ccc2c3c4c(ccc[n]4[Bi]4([n]13)([I][Bi]1([I]4)(I)(I)[n]3cccc4c3c3c(ccc[n]13)c1nc3ccccc3nc41)(I)I)c1nc3ccccc3nc21.N(C=O)(C)C.N(C=O)(C)C
• Title of publication: Hybrid Organic-Inorganic Coordination Complexes as Tunable Optical Response Materials.
• Authors of publication: Travis, Will; Knapp, Caroline E.; Savory, Christopher N.; Ganose, Alex M.; Kafourou, Panagiota; Song, Xingchi; Sharif, Zainab; Cockcroft, Jeremy K.; Scanlon, David O.; Bronstein, Hugo; Palgrave, Robert G.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 7
• Pages of publication: 3393 - 3400
• a: 9.166 ± 0.0004 Å
• b: 11.4763 ± 0.0008 Å
• c: 12.2682 ± 0.0007 Å
• α: 106.317 ± 0.006°
• β: 91.421 ± 0.004°
• γ: 92.341 ± 0.005°
• Cell volume: 1236.61 ± 0.13 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0401
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No