Information card for entry 4512002

Structure parameters

• Formula: C29 H33 N5 O5
• Calculated formula: C29 H33 N5 O5
• SMILES: O=[N]1C(=N(=O)C(C1(C)C)(C)C)c1cc(c(C#Cc2ccc(cc2)C2=N(=O)C(C([N]2=O)(C)C)(C)C)cc1)C(=O)N
• 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: 10.1201 ± 0.0003 Å
• b: 9.7143 ± 0.0002 Å
• c: 14.6298 ± 0.0005 Å
• α: 90°
• β: 105.342 ± 0.0012°
• γ: 90°
• Cell volume: 1387 ± 0.07 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0782
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for all reflections: 1.0338
• Weighted residual factors for significantly intense reflections: 0.0646
• Weighted residual factors for all reflections included in the refinement: 0.0646
• Goodness-of-fit parameter for all reflections included in the refinement: 0.7509
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No