Information card for entry 7213292

Structure parameters

• Common name: 00023
• Formula: C9 H15 N6 O2
• Calculated formula: C9 H15 N6 O2
• SMILES: O=N1=C([N](=O)C(C1(C)C)(C)C)c1n[nH]c(n1)N
• Title of publication: Concomitant ferro- and antiferromagnetic interactions in an H-bonded molecular ribbon duplex
• Authors of publication: Daro, Nathalie; Sutter, Jean-Pascal; Pink, Maren; Kahn, (the late) Olivier
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2000
• Journal issue: 6
• Pages of publication: 1087
• a: 9.6167 ± 0.0004 Å
• b: 14.6927 ± 0.0006 Å
• c: 16.5683 ± 0.0007 Å
• α: 90°
• β: 94.11 ± 0.001°
• γ: 90°
• Cell volume: 2335 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.093
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No