Information card for entry 4512003

Structure parameters

• Formula: C29 H33 Br N4 O5
• Calculated formula: C29 H33 Br N4 O5
• SMILES: Brc1c(ccc(c1)C1=N(=O)C(C)(C)C([N]1=O)(C)C)C#Cc1ccc(cc1OC)C1=N(=O)C(C)(C)C([N]1=O)(C)C
• Title of publication: Crystal Engineering of Tolane Bridged Nitronyl Nitroxide Biradicals: Candidates for Quantum Magnets
• Authors of publication: Ravat, Prince; Borozdina, Yulia; Ito, Yoshikazu; Enkelmann, Volker; Baumgarten, Martin
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 5840
• a: 28.762 ± 0.001 Å
• b: 28.762 ± 0.001 Å
• c: 13.444 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11121.6 ± 0.7 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.075
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections: 0.1872
• Weighted residual factors for significantly intense reflections: 0.0666
• Weighted residual factors for all reflections included in the refinement: 0.0666
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No