Information card for entry 7023007

Structure parameters

• Formula: C28 H28 N2 O6
• Calculated formula: C28 H28 N2 O6
• SMILES: n1c(cc(cc1c1ncccc1)c1cc(c(c(c1)OC)OC)OC)c1cc(c(c(c1)OC)OC)OC
• 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: 13.0887 ± 0.0007 Å
• b: 17.9889 ± 0.0008 Å
• c: 10.9843 ± 0.0008 Å
• α: 90°
• β: 108.615 ± 0.003°
• γ: 90°
• Cell volume: 2451 ± 0.3 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0842
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for all reflections: 0.0879
• Weighted residual factors for significantly intense reflections: 0.0398
• Weighted residual factors for all reflections included in the refinement: 0.0398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No