Information card for entry 4082586

Structure parameters

• Formula: C18 H27 Cl N2 O4
• Calculated formula: C18 H27 Cl N2 O4
• SMILES: Cl(=O)(=O)(=O)[O-].[nH]1c(c(c(c1C(=c1[nH+]c(c(c1C)CC)C)C)C)CC)C
• Title of publication: Silicon Compounds of 1,1-Bis(pyrrol-2-yl)ethenes: Molecular Structures and Chemical and Spectroscopic Properties
• Authors of publication: Kämpfe, Alexander; Kroke, Edwin; Wagler, Jörg
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 1
• Pages of publication: 112
• a: 8.0068 ± 0.0002 Å
• b: 10.704 ± 0.0003 Å
• c: 11.5911 ± 0.0003 Å
• α: 80.238 ± 0.002°
• β: 76.925 ± 0.002°
• γ: 81.604 ± 0.002°
• Cell volume: 947.63 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No