Information card for entry 7709955

Structure parameters

• Formula: C36 H32 N4 O2 P2
• Calculated formula: C36 H32 N4 O2 P2
• SMILES: P(=O)(CNc1c(nccc1)c1ncccc1NCP(=O)(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: 19.2473 ± 0.0006 Å
• b: 14.893 ± 0.0005 Å
• c: 10.3914 ± 0.0004 Å
• α: 90°
• β: 90.335 ± 0.003°
• γ: 90°
• Cell volume: 2978.64 ± 0.18 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0666
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No