Information card for entry 4515861

Structure parameters

• Formula: C41 H29 Br2 Cl2 N2 O2 Os P
• Calculated formula: C41 H29 Br2 Cl2 N2 O2 Os P
• SMILES: [Os]12(Br)(Br)([P](c3ccccc3)(c3ccccc3)c3ccccc3)Oc3c(N1c1c4c2cccc4c2nc4c([o+]c2c1)cccc4)cccc3.ClCCl
• Title of publication: Orthometalated <i>N</i>-(Benzophenoxazine)-<i>o</i>-aminophenol: Phenolato versus Phenoxyl States.
• Authors of publication: Mondal, Sandip; Bera, Sachinath; Maity, Suvendu; Ghosh, Prasanta
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 10
• Pages of publication: 13323 - 13334
• a: 11.9432 ± 0.0005 Å
• b: 12.5744 ± 0.0005 Å
• c: 14.4985 ± 0.0007 Å
• α: 99.789 ± 0.002°
• β: 105.371 ± 0.002°
• γ: 115.439 ± 0.001°
• Cell volume: 1792.33 ± 0.14 ų
• Cell temperature: 141 ± 2 K
• Ambient diffraction temperature: 141 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No