Information card for entry 7126036

Structure parameters

• Chemical name: core-modified isosmaragdyrin
• Formula: C52 H38 F5 N3
• Calculated formula: C52 H38 F5 N3
• SMILES: Fc1c(c(F)c(F)c(F)c1F)C1c2nc(cc2)=C(c2c(cc(cc2C)C)C)c2cc(c3nc(c4cc(C(=c5ccc=1[nH]5)c1c(cc(cc1C)C)C)ccc4)ccc3)ccc2
• Title of publication: Isosmaragdyrin with an N₃C₂ core: stabilization of Rh(i) and organo-Pt(ii) complexes.
• Authors of publication: Das, Mainak; Chitranshi, Sangya; Murugavel, M.; Adinarayana, B.; Suresh, Cherumuttathu H.; Srinivasan, A.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 24
• Pages of publication: 3551 - 3554
• a: 12.1765 ± 0.0004 Å
• b: 13.0482 ± 0.0006 Å
• c: 15.231 ± 0.0005 Å
• α: 111.513 ± 0.004°
• β: 112.548 ± 0.004°
• γ: 93.946 ± 0.003°
• Cell volume: 2016.53 ± 0.17 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1331
• Residual factor for significantly intense reflections: 0.0804
• Weighted residual factors for significantly intense reflections: 0.2193
• Weighted residual factors for all reflections included in the refinement: 0.2602
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No