Information card for entry 7208054

Structure parameters

• Formula: C10 H8 N5
• Calculated formula: C10 H8 N5
• SMILES: n1(ncnc1)Cc1[nH]c2ccccc2n1
• Title of publication: A novel dodecanuclear cadmium(ii) macrocycle with a 3D framework: synthesis, structure and properties
• Authors of publication: Chu, Wenjuan; Wu, Benlai; Tang, Mingsheng; Fan, Yaoting; Hou, Hongwei
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 13
• Pages of publication: 4414
• a: 6.4648 ± 0.0013 Å
• b: 9.841 ± 0.002 Å
• c: 30.508 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1940.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0764
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.1805
• Weighted residual factors for all reflections included in the refinement: 0.1813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No