Information card for entry 4036366

Structure parameters

• Formula: C27 H41 Cl N4
• Calculated formula: C27 H41 Cl N4
• SMILES: [Cl-].[NH+](=C1C(N(C(C)C)C(C)C)=C1N(C(C)C)C(C)C)c1c2c(N(C)C)cccc2ccc1
• Title of publication: Synthesis, Theoretical Analysis, and Experimental pKa Determination of a Fluorescent, Nonsymmetric, In-Out Proton Sponge.
• Authors of publication: Belding, Lee; Stoyanov, Peter; Dudding, Travis
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 1
• Pages of publication: 6 - 13
• a: 33.592 ± 0.002 Å
• b: 11.1346 ± 0.0007 Å
• c: 18.5547 ± 0.0011 Å
• α: 90°
• β: 113.102 ± 0.001°
• γ: 90°
• Cell volume: 6383.5 ± 0.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• 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: 0.0816
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1285
• Weighted residual factors for all reflections included in the refinement: 0.1432
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No