Information card for entry 2218221

Structure parameters

• Chemical name: 10-(3-bromo/chloropropyl)-4,6-bis(diphenylphosphino)-10<i>H</i>-phenoxazine
• Formula: C39 H32 Br0.27 Cl0.73 N O P2
• Calculated formula: C39 H32 Br0.2662 Cl0.7338 N O P2
• SMILES: ClCCCN1c2cccc(c2Oc2c1cccc2P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1.BrCCCN1c2cccc(c2Oc2c1cccc2P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1
• Title of publication: Substitutional disorder in the substituted nixantphos ligand C~39~H~32~Br~0.27~Cl~0.73~NOP~2~
• Authors of publication: Marimuthu, Thashree; Bala, Muhammad D.; Friedrich, Holger B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o772
• a: 10.0539 ± 0.0003 Å
• b: 11.4469 ± 0.0003 Å
• c: 14.5299 ± 0.0003 Å
• α: 69.544 ± 0.001°
• β: 83.283 ± 0.002°
• γ: 81.453 ± 0.001°
• Cell volume: 1545.52 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes