Information card for entry 4333250

Structure parameters

• Formula: C44 H40 N4 O6
• Calculated formula: C44 H40 N4 O6
• SMILES: c1(ccccc1)/N=C/c1c(=O)oc2c(c1)cc1CCCN3CCCc2c13.c1(ccccc1)/N=C/c1c(=O)oc2c(c1)cc1CCCN3CCCc2c13.O.O
• Title of publication: Rationally Designed Fluorescence Turn-On Sensors: A New Design Strategy Based on Orbital Control
• Authors of publication: Jung, Hyo Sung; Ko, Kyoung Chul; Lee, Jae Hong; Kim, Sang Hoon; Bhuniya, Sankarprasad; Lee, Jin Yong; Kim, Youngmee; Kim, Sung Jin; Kim, Jong Seung
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Journal issue: 18
• Pages of publication: 8552 - 8557
• a: 28.146 ± 0.006 Å
• b: 18.342 ± 0.004 Å
• c: 7.3994 ± 0.0015 Å
• α: 90°
• β: 104.32 ± 0.03°
• γ: 90°
• Cell volume: 3701.3 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1611
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1351
• Weighted residual factors for all reflections included in the refinement: 0.1964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No