Information card for entry 7003721

Structure parameters

• Chemical name: 9,10-benzo-1,7-diselena-4-oxa-cycloundeca-9-ene
• Formula: C12 H16 O Se2
• Calculated formula: C12 H16 O Se2
• SMILES: [Se]1Cc2c(C[Se]CCOCC1)cccc2
• Title of publication: Selenoether macrocyclic chemistry—syntheses and properties of new potentially tridentate and hexadentate Se/O-donor macrocycles
• Authors of publication: Levason, William; Manning, Joanna M.; Nirwan, Manisha; Ratnani, Raju; Reid, Gillian; Smith, Hayley L.; Webster, Michael
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 26
• Pages of publication: 3486 - 3492
• a: 7.9226 ± 0.0015 Å
• b: 7.9778 ± 0.0015 Å
• c: 10.1088 ± 0.0015 Å
• α: 108.104 ± 0.01°
• β: 92.404 ± 0.01°
• γ: 91.037 ± 0.01°
• Cell volume: 606.43 ± 0.19 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No