Information card for entry 7709961

Structure parameters

• Formula: C36 H30 B2 F4 N4 P2 Se2
• Calculated formula: C36 H30 B2 F4 N4 P2 Se2
• SMILES: [Se]=P(c1ccccc1)(c1ccccc1)CN1c2c3[n](ccc2)[B](F)(F)N(c2c3[n](ccc2)[B]1(F)F)CP(=[Se])(c1ccccc1)c1ccccc1
• Title of publication: 2,2’-Bipyridine derived doubly BN fused bisphosphine-chalcogenides, [C5H3N(BF2){NCH2P(E)Ph2}]2 (E = O, S, Se): Tuning of structural features and photophysical studies
• Authors of publication: Mondal, Dipanjan; Sardar, Gopa; Kabra, Dinesh; Balakrishna, Maravanji Shivaramaiah
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 25.0141 ± 0.0006 Å
• b: 16.0868 ± 0.0003 Å
• c: 17.0784 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6872.3 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No