Information card for entry 7057670

Structure parameters

• Formula: C44 H44 B N4 Na O4
• Calculated formula: C44 H44 B N4 Na O4
• SMILES: [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[Na]12([O]=C3N(C4=[O]2)N(C(=C4C)C)C(C)=C3C)[O]=C2N(C3=[O]1)N(C(=C3C)C)C(C)=C2C
• Title of publication: Quenching of syn-bimane fluorescence by Na+ complexation
• Authors of publication: Roy, Ankana; Das, Partha Jyoti; Diskin-Posner, Yael; Firer, Michael; Grynszpan, Flavio; Montag, Michael
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 19
• Pages of publication: 15541
• a: 17.4616 ± 0.0003 Å
• b: 11.9083 ± 0.0001 Å
• c: 20.914 ± 0.0003 Å
• α: 90°
• β: 121.268 ± 0.002°
• γ: 90°
• Cell volume: 3717.14 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No