Information card for entry 1546112

Structure parameters

• Formula: C27 H24 N4 O2
• Calculated formula: C27 H15.5 N4 O2
• SMILES: Oc1c(C2n3c(nc4ccccc34)c3ccccc3N2)c2ccccc2cc1.O=CN(C)C
• Title of publication: A benzimidazole-based chemodosimeter for the fluorometric detection of Zn and Cu via 1,5 proton shifts and C‒N bond cleavage
• Authors of publication: Basu Roy, Sohini; Prodhan, Chandraday; Chaudhuri, Keya; Rajak, Kajal Krishna
• Journal of publication: Photochem. Photobiol. Sci.
• Year of publication: 2017
• a: 33.1101 ± 0.0012 Å
• b: 8.5492 ± 0.0003 Å
• c: 16.653 ± 0.0006 Å
• α: 90°
• β: 99.906 ± 0.003°
• γ: 90°
• Cell volume: 4643.6 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1065
• Residual factor for significantly intense reflections: 0.0895
• Weighted residual factors for significantly intense reflections: 0.2428
• Weighted residual factors for all reflections included in the refinement: 0.2664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No