Information card for entry 4021740

Structure parameters

• Chemical name: 2,7-Bis(1,1-dimethylethyl)-9,9-dimethyl-4,5-bis(1-(2,3-dimethylphenyl amino)-3-(2,3-dimethylphenylimino)iso-propenyl)-xanthene
• Formula: C63 H76 N4 O2
• Calculated formula: C63 H70 N4 O2
• SMILES: c12c(cc(cc1C(c1cc(cc(c1O2)C(=C/Nc1c(c(ccc1)C)C)/C=N/c1c(c(ccc1)C)C)C(C)(C)C)(C)C)C(C)(C)C)C(=C/Nc1c(c(ccc1)C)C)/C=N/c1c(c(ccc1)C)C.C(C)O
• Title of publication: Xanthene-Based Ligand with Two Adjacent β-Diiminato Binding Sites
• Authors of publication: Maurice Frederic Pilz; Christian Limberg; Burkhard Ziemer
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 4559 - 4564
• a: 11.407 ± 0.003 Å
• b: 14.078 ± 0.004 Å
• c: 17.325 ± 0.004 Å
• α: 96.17 ± 0.03°
• β: 93.52 ± 0.03°
• γ: 100.92 ± 0.03°
• Cell volume: 2706.4 ± 1.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.1114
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1396
• Weighted residual factors for all reflections included in the refinement: 0.1581
• Goodness-of-fit parameter for all reflections included in the refinement: 0.869
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No