Information card for entry 7226701

Structure parameters

• Formula: C22 H15 N4 O
• Calculated formula: C22 H15 N4 O
• SMILES: O=C1N([N]C(=NN1c1ccccc1)c1ccc(cc1)C#C)c1ccccc1
• Title of publication: Black-box determination of temperature-dependent susceptibilities for crystalline organic radicals with complex magnetic topologies.
• Authors of publication: Dresselhaus, Thomas; Eusterwiemann, Steffen; Matuschek, David R.; Daniliuc, Constantin G.; Janka, Oliver; Pöttgen, Rainer; Studer, Armido; Neugebauer, Johannes
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 40
• Pages of publication: 28262 - 28273
• a: 10.513 ± 0.001 Å
• b: 18.2406 ± 0.0006 Å
• c: 10.6648 ± 0.0006 Å
• α: 90°
• β: 119.261 ± 0.004°
• γ: 90°
• Cell volume: 1784.2 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• 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: 0.0681
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No