Information card for entry 7711612

Structure parameters

• Formula: C40 H32 Cr F6 N10 O4 P
• Calculated formula: C40 H32 Cr F6 N10 O4 P
• SMILES: [Cr]1234([n]5ccc(OC)cc5N=C5N4C(=Nc4[n]1ccc(OC)c4)c1c5cccc1)[n]1c(N=C4N2C(=Nc2[n]3ccc(OC)c2)c2c4cccc2)cc(OC)cc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: The energy gap law for NIR-phosphorescent Cr(III) complexes.
• Authors of publication: Cheng, Yang; Yang, Qingqing; He, Jiang; Zou, Wenjie; Liao, Keyu; Chang, Xiaoyong; Zou, Chao; Lu, Wei
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• Journal volume: 52
• Journal issue: 9
• Pages of publication: 2561 - 2565
• a: 8.968 ± 0.0009 Å
• b: 11.1217 ± 0.0011 Å
• c: 11.4442 ± 0.0011 Å
• α: 112.54 ± 0.004°
• β: 110.284 ± 0.004°
• γ: 96.764 ± 0.004°
• Cell volume: 946.57 ± 0.17 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0713
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.1969
• Weighted residual factors for all reflections included in the refinement: 0.1981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No