Information card for entry 4116019

Structure parameters

• Formula: C80 H86 N4 O17
• Calculated formula: C80 H86 N4 O17
• SMILES: O(c1c(C2=c3[nH]c(=C(c4[nH+]c(=C(c5[nH]c(C(=c6[nH+]c2c(c6C)C)c2ccccc2)c(c5C)C)c2c(OC)cccc2OC)c(c4C)C)c2ccccc2)c(c3C)C)c(OC)ccc1)C.OC(c1ccccc1)C(=O)[O-].OC(c1ccccc1)C(=O)[O-].O.O.O.O=C(OCC)C.O=C(OCC)C
• Title of publication: Chirality-Memory Molecule: Crystallographic and Spectroscopic Studies on Dynamic Molecular Recognition Events by Fully Substituted Chiral Porphyrins
• Authors of publication: Yukitami Mizuno; Takuzo Aida; Kentaro Yamaguchi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 5278 - 5285
• a: 13.888 ± 0.002 Å
• b: 15.866 ± 0.002 Å
• c: 17.869 ± 0.002 Å
• α: 77.632 ± 0.002°
• β: 73.91 ± 0.002°
• γ: 77.116 ± 0.002°
• Cell volume: 3638.8 ± 0.8 ų
• Cell temperature: 173.2 K
• Ambient diffraction temperature: 173.2 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: 0.0663
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for all reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections: 1.969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.97
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No