Information card for entry 1563915

Structure parameters

• Formula: C40 H41 N3 O2
• Calculated formula: C40 H41 N3 O2
• SMILES: O=C1N(C(=O)c2c3c(ccc2)c(c2ccc(cc2)/C=C/C2(N(C)c4c(C2(C)C)cccc4)C#N)ccc13)CCCCCCCC
• Title of publication: An indolium ion functionalized naphtha imide chemodosimeter for detection of cyanide in aqueous medium
• Authors of publication: Maji, Siddhartha; Chowdhury, Bijit; Pal, Sanchari; Ghosh, Pradyut
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2018
• Journal volume: 483
• Pages of publication: 321 - 328
• a: 8.5547 ± 0.0005 Å
• b: 8.8492 ± 0.0005 Å
• c: 22.4276 ± 0.0014 Å
• α: 100.741 ± 0.002°
• β: 95.127 ± 0.002°
• γ: 99.643 ± 0.003°
• Cell volume: 1631.71 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1347
• Residual factor for significantly intense reflections: 0.1118
• Weighted residual factors for significantly intense reflections: 0.3409
• Weighted residual factors for all reflections included in the refinement: 0.3652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.41
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No