Information card for entry 7709957

Structure parameters

• Formula: C36 H32 N4 P2 S2
• Calculated formula: C36 H32 N4 P2 S2
• SMILES: P(=S)(CNc1cccnc1c1ncccc1NCP(=S)(c1ccccc1)c1ccccc1)(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: 20.1925 ± 0.0008 Å
• b: 18.0964 ± 0.0004 Å
• c: 20.5065 ± 0.0007 Å
• α: 90°
• β: 118.817 ± 0.005°
• γ: 90°
• Cell volume: 6565.4 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.084
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No