Information card for entry 7709959

Structure parameters

• Formula: C36 H30 B2 F4 N4 O2 P2
• Calculated formula: C36 H30 B2 F4 N4 O2 P2
• SMILES: P(=O)(c1ccccc1)(CN1c2c3[n](ccc2)[B](F)(F)N(c2c3[n](ccc2)[B]1(F)F)CP(=O)(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: 12.26 ± 0.0005 Å
• b: 12.3283 ± 0.0005 Å
• c: 14.7477 ± 0.0006 Å
• α: 113.82 ± 0.004°
• β: 90.964 ± 0.003°
• γ: 112.284 ± 0.004°
• Cell volume: 1848.45 ± 0.16 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0854
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No