Information card for entry 4347718

Structure parameters

• Formula: C16 H12 F3 N2 O8 Re S2
• Calculated formula: C16 H12 F3 N2 O8 Re S2
• SMILES: [Re]1([OH2])([n]2c(sc3c2cccc3)c2[n]1cccc2)(C#[O])(C#[O])C#[O].S(=O)(=O)([O-])C(F)(F)F.O
• Title of publication: A Theranostic Two-Tone Luminescent PhotoCORM Derived from Re(I) and (2-Pyridyl)-benzothiazole: Trackable CO Delivery to Malignant Cells.
• Authors of publication: Carrington, Samantha J.; Chakraborty, Indranil; Bernard, Jenna M. L.; Mascharak, Pradip K.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 16
• Pages of publication: 7852 - 7858
• a: 8.176 ± 0.003 Å
• b: 8.951 ± 0.007 Å
• c: 14.978 ± 0.014 Å
• α: 101.86 ± 0.14°
• β: 100.19 ± 0.05°
• γ: 90.38 ± 0.03°
• Cell volume: 1054.8 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0326
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 0.864
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No