Information card for entry 7023006

Structure parameters

• Formula: C22 H14 N4 O4
• Calculated formula: C22 H14 N4 O4
• SMILES: n1ccccc1c1nc(cc(c1)c1ccc(cc1)N(=O)=O)c1ccc(cc1)N(=O)=O
• Title of publication: Solution, structural and photophysical aspects of substituent effects in the N^N ligand in [Ir(C^N)2(N^N)]+ complexes.
• Authors of publication: Constable, Edwin C.; Housecroft, Catherine E.; Kopecky, Peter; Martin, Colin J.; Wright, Iain A.; Zampese, Jennifer A.; Bolink, Henk J.; Pertegas, Antonio
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 22
• Pages of publication: 8086 - 8103
• a: 20.196 ± 0.008 Å
• b: 7.0193 ± 0.0016 Å
• c: 13.309 ± 0.006 Å
• α: 90°
• β: 106.79 ± 0.03°
• γ: 90°
• Cell volume: 1806.3 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.126
• Residual factor for significantly intense reflections: 0.1076
• Weighted residual factors for significantly intense reflections: 0.3112
• Weighted residual factors for all reflections included in the refinement: 0.3266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No