Information card for entry 4029758

Structure parameters

• Formula: C29 H35 N5 O7
• Calculated formula: C29 H35 N5 O7
• SMILES: O(CCN1c2cc(c(cc2N=C2C1=NC(=O)N(C2=O)CCN1C(=O)[C@@]2(C[C@@](C1=O)(C)CC(C2)(C)C(=O)O)C)C)C)C.O(CCN1c2cc(c(cc2N=C2C1=NC(=O)N(C2=O)CCN1C(=O)[C@]2(C[C@](C1=O)(C)CC(C2)(C)C(=O)O)C)C)C)C
• Title of publication: Synthesis of rigidified flavin-guanidinium ion conjugates and investigation of their photocatalytic properties.
• Authors of publication: Schmaderer, Harald; Bhuyan, Mouchumi; König, Burkhard
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2009
• Journal volume: 5
• Pages of publication: 26
• a: 7.3616 ± 0.0001 Å
• b: 32.8092 ± 0.0004 Å
• c: 12.0824 ± 0.0002 Å
• α: 90°
• β: 102.896 ± 0.001°
• γ: 90°
• Cell volume: 2844.63 ± 0.07 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0854
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.1922
• Weighted residual factors for all reflections included in the refinement: 0.2017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No