Information card for entry 7057671

Structure parameters

• Formula: C108 H112 B2 N12 Na2 O12
• Calculated formula: C108 H112 B2 N12 Na2 O12
• SMILES: [Na]12345([O]6=C7N8N(C(=C7C)C)C(=C(C8=[O][Na]76([O]1=C1N6N(C(=C1C)C)C(=C(C6=[O]7)C)C)([O]2=C1N2N(C(=C1C)C)C(=C(C2=[O]3)C)C)([O]4=C1N2N(C(=C1C)C)C(=C(C2=[O]5)C)C)[O]=C1N2N(C(=C1C)C)C(=C(C2=O)C)C)C)C)[O]=C1N2N(C(=C1C)C)C(=C(C2=O)C)C.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: 15.2728 ± 0.0002 Å
• b: 10.3419 ± 0.0001 Å
• c: 30.0963 ± 0.0003 Å
• α: 90°
• β: 98.513 ± 0.001°
• γ: 90°
• Cell volume: 4701.33 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No