Information card for entry 4347121

Structure parameters

• Chemical name: BiI3dppn
• Formula: C27 H21 Bi I3 N5 O
• Calculated formula: C27 H21 Bi I3 N5 O
• SMILES: [Bi]1(I)(I)(I)([O]=C2N(C)CCC2)[n]2c3c4[n]1cccc4c1nc4cc5ccccc5cc4nc1c3ccc2
• 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: 8.57429 ± 0.00019 Å
• b: 12.9571 ± 0.0003 Å
• c: 14.3855 ± 0.0003 Å
• α: 116.265 ± 0.002°
• β: 98.2161 ± 0.0019°
• γ: 90.5808 ± 0.0017°
• Cell volume: 1413.63 ± 0.06 ų
• Cell temperature: 150.3 ± 0.7 K
• Ambient diffraction temperature: 150.3 ± 0.7 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: 0.0299
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No