Information card for entry 1569230

Structure parameters

• Formula: C29 H22 Cl2 N6 Zn
• Calculated formula: C29 H22 Cl2 N6 Zn
• SMILES: [Zn]1234([n]5ccccc5c5[n]1c(ccc5)c1n2ccc1)[n]1ccccc1c1[n]3c(ccc1)c1n4ccc1.C(Cl)Cl
• Title of publication: Defying the inverse energy gap law: a vacuum-evaporable Fe(II) low-spin complex with a long-lived LIESST state
• Authors of publication: Tuczek, Felix; Grunwald, Jan; Torres, Jorge; Buchholz, Axel; Nather, Christian; Spieker, Lea; Gruber, Manuel; Rohlf, Sebastian; Thakur, Sangeeta; Wende, Heiko; Plass, Winfried; Kuch, Wolfgang
• Journal of publication: Chemical Science
• Year of publication: 2023
• a: 9.9527 ± 0.0001 Å
• b: 13.2457 ± 0.0001 Å
• c: 19.3402 ± 0.0002 Å
• α: 90°
• β: 95.088 ± 0.001°
• γ: 90°
• Cell volume: 2539.58 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0392
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No