Information card for entry 1507384

Structure parameters

• Formula: C29 H18 Cl2 N12
• Calculated formula: C29 H18 Cl2 N12
• SMILES: ClCCl.[nH]1c(ccc1)c1nc(c(nc1c1[nH]ccc1)C#N)C#N
• Title of publication: Pyrazine analogues of dipyrrolylquinoxalines.
• Authors of publication: Sessler, Jonathan L.; Pantos, G. Dan; Katayev, Evgeny; Lynch, Vincent M.
• Journal of publication: Organic letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 22
• Pages of publication: 4141 - 4144
• a: 7.3374 ± 0.0001 Å
• b: 12.8235 ± 0.0002 Å
• c: 15.6794 ± 0.0003 Å
• α: 79.514 ± 0.001°
• β: 80.208 ± 0.001°
• γ: 84.107 ± 0.001°
• Cell volume: 1425.6 ± 0.04 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0862
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No