Information card for entry 7709956

Structure parameters

• Formula: C37 H32 B2 Cl2 F4 N4 P2 S2
• Calculated formula: C37 H32 B2 Cl2 F4 N4 P2 S2
• SMILES: P(=S)(CN1c2ccc[n]3c2c2[n](cccc2N(CP(=S)(c2ccccc2)c2ccccc2)[B]3(F)F)[B]1(F)F)(c1ccccc1)c1ccccc1.ClCCl
• 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: 9.3602 ± 0.0007 Å
• b: 13.5014 ± 0.0009 Å
• c: 16.0901 ± 0.0016 Å
• α: 108.01 ± 0.007°
• β: 103.978 ± 0.007°
• γ: 92.449 ± 0.006°
• Cell volume: 1861.3 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1511
• Residual factor for significantly intense reflections: 0.1065
• Weighted residual factors for significantly intense reflections: 0.2824
• Weighted residual factors for all reflections included in the refinement: 0.3303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No