Information card for entry 7001413

Structure parameters

• Chemical name: 3,12-diselena-18-aza-tricyclo[12.3.1.0^5,10^]octadeca- 1(17),5,7,9,14(18),15-hexaene
• Formula: C15 H15 N Se2
• Calculated formula: C15 H15 N Se2
• SMILES: [Se]1Cc2ccccc2C[Se]Cc2nc(ccc2)C1
• Title of publication: Selenoether macrocyclic chemistry–syntheses and ligand properties of new small-ring Se3- and Se2N-donor macrocycles
• Authors of publication: Levason, William; Manning, Joanna M.; Reid, Gillian; Tuggey, Matthew; Webster, Michael
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 23
• Pages of publication: 4569 - 4577
• a: 8.368 ± 0.002 Å
• b: 8.925 ± 0.002 Å
• c: 9.562 ± 0.003 Å
• α: 100.295 ± 0.015°
• β: 90.724 ± 0.01°
• γ: 105.652 ± 0.01°
• Cell volume: 675.2 ± 0.3 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: 0.0775
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1513
• Weighted residual factors for all reflections included in the refinement: 0.1627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No