Information card for entry 7101774

Structure parameters

• Formula: C13 H14 N4
• Calculated formula: C13 H14 N4
• SMILES: n1(cccc1c1[nH]nc(c1)c1n(ccc1)C)C
• Title of publication: Di-pyrrolyl-pyrazoles: anion receptors in protonated form and efficient building blocks for organized structures.
• Authors of publication: Maeda, Hiromitsu; Ito, Yoshihiro; Kusunose, Yukio; Nakanishi, Takashi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 11
• Pages of publication: 1136 - 1138
• a: 16.129 ± 0.005 Å
• b: 16.45 ± 0.004 Å
• c: 36.383 ± 0.009 Å
• α: 90°
• β: 90.023 ± 0.01°
• γ: 90°
• Cell volume: 9653 ± 4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1524
• Residual factor for significantly intense reflections: 0.087
• Weighted residual factors for significantly intense reflections: 0.203
• Weighted residual factors for all reflections included in the refinement: 0.2387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No