Information card for entry 7111751

Structure parameters

• Formula: C36 H34 N2 O12 S2
• Calculated formula: C36 H34 N2 O12 S2
• SMILES: O(S(=O)(=O)c1ccc(cc1)C)CCOCCN1C(=O)c2c3c4c(C(=O)N(C(=O)c4cc2)CCOCCOS(=O)(=O)c2ccc(cc2)C)ccc3C1=O
• Title of publication: Melt-induced fluorescent signature in a simple naphthalenediimide
• Authors of publication: Bell, Toby D. M.; Bhosale, Sheshanath V.; Forsyth, Craig M.; Hayne, David; Ghiggino, Kenneth P.; Hutchison, James A.; Jani, Chintan H.; Langford, Steven J.; Lee, Marcia A.-P.; Woodward, Clint P.
• Journal of publication: Chemical Communications
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 27
• Pages of publication: 4881 - 4883
• a: 4.8437 ± 0.0004 Å
• b: 7.3713 ± 0.0008 Å
• c: 23.573 ± 0.002 Å
• α: 95.651 ± 0.005°
• β: 95.316 ± 0.005°
• γ: 93.561 ± 0.005°
• Cell volume: 831.81 ± 0.13 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No