Information card for entry 4345033

Structure parameters

• Formula: C22 H20 F3 Mn N5 O6 P S2
• Calculated formula: C22 H20 F3 Mn N5 O6 P S2
• SMILES: [Mn]1([P]23CN4CN(CN(C2)C4)C3)([n]2c(c3sc4c([n]13)cccc4)cccc2)(C#[O])(C#[O])C#[O].S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Synthesis, Structures, and CO Release Capacity of a Family of Water-Soluble PhotoCORMs: Assessment of the Biocompatibility and Their Phototoxicity toward Human Breast Cancer Cells.
• Authors of publication: Chakraborty, Indranil; Carrington, Samantha J.; Roseman, Graham; Mascharak, Pradip K.
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 3
• Pages of publication: 1534 - 1545
• a: 13.0128 ± 0.0018 Å
• b: 16.073 ± 0.002 Å
• c: 25.214 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5273.6 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 8
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0803
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No