Information card for entry 4031738

Structure parameters

• Formula: C51 H47 Cl3 N4 O3 V
• Calculated formula: C51 H47 Cl3 N4 O3 V
• SMILES: [V]123(=O)n4c5=C6c7[n]3c(=Cc3n2c(C(=c2[n]1c(C=c4cc5)cc2)c1c(OCc2cc(c(COc4c6cc(cc4)C(C)(C)C)cc2C)C)ccc(c1)C(C)(C)C)cc3)cc7.ClC(Cl)Cl
• Title of publication: Monomeric Chiral and Achiral Basket-Handle Porphyrins: Synthesis, Structural Features, and Arrested Tautomerism.
• Authors of publication: Gehrold, Andreas C.; Bruhn, Torsten; Schneider, Heidi; Radius, Udo; Bringmann, Gerhard
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 24
• Pages of publication: 12359 - 12378
• a: 16.8926 ± 0.0009 Å
• b: 13.6464 ± 0.0007 Å
• c: 19.4813 ± 0.0011 Å
• α: 90°
• β: 107.626 ± 0.002°
• γ: 90°
• Cell volume: 4280.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No