Information card for entry 7014213

Structure parameters

• Formula: C12 H12 N6
• Calculated formula: C12 H12 N6
• SMILES: c1cncc(n1)/C(C)=N/N=C(/c1cnccn1)C
• Title of publication: Binding sites on the outside of metallo-supramolecular architectures; engineering coordination polymers from discrete architectures.
• Authors of publication: Pascu, Mirela; Tuna, Floriana; Kolodziejczyk, Edyta; Pascu, Gabriel I.; Clarkson, Guy; Hannon, Michael J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2004
• Journal issue: 10
• Pages of publication: 1546 - 1555
• a: 4.4272 ± 0.0016 Å
• b: 7.44 ± 0.003 Å
• c: 17.81 ± 0.006 Å
• α: 90°
• β: 90.344 ± 0.009°
• γ: 90°
• Cell volume: 586.6 ± 0.4 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0823
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 0.876
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No