Information card for entry 7234263

Structure parameters

• Formula: C48 H39 Cl Ir N O P2
• Calculated formula: C48 H39 Cl Ir N O P2
• SMILES: [IrH]1(Cl)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[n]2c(c3c1cc(cc3)C=O)cccc2
• Title of publication: Highly sensitive explosive sensing by 'aggregation induced phosphorescence' active cyclometalated iridium(iii) complexes
• Authors of publication: Parvej Alam; Gurpreet Kaur; Vishal Kachwal; Asish Gupta; Angshuman Roy Choudhury; Inamur Rahaman Laskar
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2015
• Journal volume: 3
• Pages of publication: 5450 - 5456
• a: 13.3841 ± 0.0011 Å
• b: 13.5035 ± 0.0011 Å
• c: 23.4174 ± 0.0019 Å
• α: 90°
• β: 97.34 ± 0.004°
• γ: 90°
• Cell volume: 4197.6 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• 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: 0.0456
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No