Information card for entry 7057672

Structure parameters

• Formula: C96 H100 B2 N12 Na2 O8
• Calculated formula: C96 H100 B2 N12 Na2 O8
• SMILES: [Na]123([O]4=C5N6N(C(=C(C6=[O][Na]64([O]1=C1N4N(C(=C1C)C)C(=C(C4=[O]2)C)C)([O]=C1N2N(C(=C1C)C)C(=C(C2=[O]6)C)C)[N]#CC)C)C)C(=C5C)C)([O]=C1N2N(C(=C1C)C)C(=C(C2=[O]3)C)C)[N]#CC.N#CC.N#CC.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 14.8036 ± 0.0003 Å
• b: 10.3215 ± 0.0002 Å
• c: 28.7105 ± 0.0006 Å
• α: 90°
• β: 91.843 ± 0.002°
• γ: 90°
• Cell volume: 4384.56 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.1461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No