Information card for entry 2204596

Structure parameters

• Chemical name: 1,2-Bis(3,5-dimethylpyrazol-1-yl)-anti-[2.2]paracyclonaphthane
• Formula: C34 H32 N4
• Calculated formula: C34 H32 N4
• SMILES: Cc1nn(c(c1)C)[C@@H]1[C@H](c2ccc(c3c2cccc3)CCc2ccc1c1ccccc21)n1nc(cc1C)C.Cc1nn(c(c1)C)[C@H]1[C@@H](c2ccc(c3c2cccc3)CCc2ccc1c1ccccc21)n1nc(cc1C)C
• Title of publication: 1,2-Bis(3,5-dimethylpyrazol-1-yl)-<i>anti</i>-[2.2]paracyclonaphthane
• Authors of publication: Jun-Wen Wang; Hai-Bin Song; Feng-Bo Xu; Qing-Shan Li; Zheng-Zhi Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: o2047 - o2049
• a: 16.6732 ± 0.0018 Å
• b: 16.674 ± 0.002 Å
• c: 39.267 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10917 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 73
• Hermann-Mauguin space group symbol: I b c a
• Hall space group symbol: -I 2b 2c
• Residual factor for all reflections: 0.107
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes