Information card for entry 7017720

Structure parameters

• Formula: C43 H38 Cl5 F6 Ir N7 O3 P
• Calculated formula: C41 H35 F6 Ir N7 O3 P
• SMILES: [Ir]123([n]4n(ccc4)c4cc(ccc24)C)([n]2n(ccc2)c2cc(ccc32)C)[n]2cccc3c2c2[n]1cccc2c(NC(=O)c1cccc(OC)c1OC)c3.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Luminescent iridium complexes for detection of molybdate.
• Authors of publication: Castillo, Carmen E.; Davies, David L.; Klair, Anne-K Duhme; Singh, Kuldip; Singh, Shalini
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 2
• Pages of publication: 628 - 635
• a: 24.571 ± 0.006 Å
• b: 12.865 ± 0.002 Å
• c: 29.199 ± 0.006 Å
• α: 90°
• β: 99.084 ± 0.007°
• γ: 90°
• Cell volume: 9114 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 0.856
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No