Information card for entry 7002141

Structure parameters

• Formula: C81 H73 As2 N3 O6 S6 Ti
• Calculated formula: C81 H67 As2 N3 O6 S6 Ti
• SMILES: [Ti]12345Sc6c(S1)cccc6C(=O)NCc1c(c(CNC(=O)c6c(S2)c(S3)ccc6)c(c(CNC(=O)c2c(S4)c(S5)ccc2)c1C)C)C.[As+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[As+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O.O.O
• Title of publication: Coordination chemistry of the sulfur analog of tricatechol siderophores
• Authors of publication: Birkmann, Birgit; Seidel, Wolfram W.; Pape, Tania; Ehlers, Andreas W.; Lammertsma, Koop; Ekkehardt Hahn, F.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 36
• Pages of publication: 7350 - 7352
• a: 14.433 ± 0.003 Å
• b: 14.456 ± 0.003 Å
• c: 19.842 ± 0.004 Å
• α: 90.257 ± 0.004°
• β: 90.467 ± 0.004°
• γ: 119.715 ± 0.004°
• Cell volume: 3595.2 ± 1.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0955
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.1365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No