Information card for entry 7211541

Structure parameters

• Formula: C16 H20 N7 O2
• Calculated formula: C16 H20 N7 O2
• SMILES: O=N1=C([N](=O)C(C1(C)C)(C)C)c1ccc(cc1)c1nc(nc(n1)N)N
• Title of publication: Diaminotriazine-substituted nitronyl nitroxide: a novel building block for organic magnets having multiple hydrogen bonding substituents as structure-determining supramolecular synthons
• Authors of publication: Tanaka, Hiroyuki; Shiomi, Daisuke; Suzuki, Shuichi; Kozaki, Masatoshi; Okada, Keiji; Sato, Kazunobu; Takui, Takeji
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 2
• Pages of publication: 526
• a: 16.448 ± 0.003 Å
• b: 13.055 ± 0.003 Å
• c: 15.329 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3291.6 ± 1.2 ų
• Cell temperature: 253.1 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections included in the refinement: 0.2123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No