Information card for entry 7226699

Structure parameters

• Formula: C32 H24 N5 O
• Calculated formula: C32 H24 N5 O
• SMILES: O=C1N([N]C(=NN1c1ccccc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1)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: 10.1252 ± 0.0003 Å
• b: 10.2626 ± 0.0004 Å
• c: 13.4382 ± 0.0005 Å
• α: 97.847 ± 0.001°
• β: 97.577 ± 0.001°
• γ: 113.879 ± 0.002°
• Cell volume: 1237.61 ± 0.08 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 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: 0.0633
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No