Information card for entry 1503091

Structure parameters

• Formula: C25 H16 Fe N2 O2
• Calculated formula: C25 H16 Fe N2 O2
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)c1[nH]c2c3c(C(=O)c4ccccc4C3=O)ccc2n1)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Specific recognition and sensing of CN- in sodium cyanide solution.
• Authors of publication: Saha, Sukdeb; Ghosh, Amrita; Mahato, Prasenjit; Mishra, Sandhya; Mishra, Sanjiv K.; Suresh, E.; Das, Satyabrata; Das, Amitava
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 15
• Pages of publication: 3406 - 3409
• a: 27.672 ± 0.005 Å
• b: 10.248 ± 0.002 Å
• c: 13.417 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3804.8 ± 1.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0466
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No