Information card for entry 4311359

Structure parameters

• Formula: C33 H47 Cd Cl2 N5 O12
• Calculated formula: C33 H44 Cd Cl2 N5 O12
• SMILES: [Cd]12345[N]67CC[O]5c5ccccc5C[NH]3CC[N]1(CC[NH]2Cc1c(OCC6)cccc1)CC[NH]4Cc1c(OCC7)cccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O
• Title of publication: Attachment of an Electron-Withdrawing Fluorophore to a Cryptand for Modulation of Fluorescence Signaling
• Authors of publication: Bamaprasad Bag; Parimal K. Bharadwaj
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 4626 - 4630
• a: 9.7241 ± 0.0005 Å
• b: 21.0393 ± 0.0006 Å
• c: 17.8354 ± 0.0009 Å
• α: 90°
• β: 97.354 ± 0.001°
• γ: 90°
• Cell volume: 3618.9 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No