Information card for entry 7211442

Structure parameters

• Formula: C12 H10 N4
• Calculated formula: C12 H10 N4
• SMILES: C(#CC#Cc1nccn1C)c1nccn1C
• Title of publication: Battlement-shaped 1D coordination polymer based on a bis(N-methylimidazole-2-yl)butadiyne ligand
• Authors of publication: Waidmann, Thomas; Fritsch, Nico; Tucher, Johannes; Rudolf, Marc; Glaser, Felix; Guldi, Dirk M.; Burzlaff, Nicolai
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 47
• Pages of publication: 10157
• a: 7.0586 ± 0.0004 Å
• b: 11.6096 ± 0.0004 Å
• c: 12.8621 ± 0.0007 Å
• α: 90°
• β: 92.413 ± 0.005°
• γ: 90°
• Cell volume: 1053.08 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• 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: 0.0443
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No