Information card for entry 4031739

Structure parameters

• Formula: C50 H46 Cl In N4 O2
• Calculated formula: C50 H46 Cl In N4 O2
• SMILES: c12=C3c4ccc5=Cc6ccc7C(=c8ccc9C=c(cc1)n2[In]([n]89)(Cl)(n67)[n]45)c1cc(ccc1OCc1cc(c(COc2c3cc(cc2)C(C)(C)C)cc1C)C)C(C)(C)C
• 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: 21.9867 ± 0.0011 Å
• b: 14.2038 ± 0.0007 Å
• c: 15.3868 ± 0.0008 Å
• α: 90°
• β: 120.622 ± 0.002°
• γ: 90°
• Cell volume: 4135.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0272
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0613
• Weighted residual factors for all reflections included in the refinement: 0.0631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No