Information card for entry 4345030

Structure parameters

• Formula: C22 H20 F3 Mn N5 O6 P S
• Calculated formula: C22 H20 F3 Mn N5 O6 P S
• SMILES: [Mn]1([P]23CN4CN(C2)CN(C3)C4)([n]2c3c4[n]1cccc4ccc3ccc2)(C#[O])(C#[O])C#[O].S(=O)(=O)(C(F)(F)F)[O-]
• 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: 8.639 ± 0.002 Å
• b: 27.25 ± 0.006 Å
• c: 12.714 ± 0.003 Å
• α: 90°
• β: 104.098 ± 0.004°
• γ: 90°
• Cell volume: 2902.9 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 8
• 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: 0.1139
• Residual factor for significantly intense reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.2009
• Weighted residual factors for all reflections included in the refinement: 0.2215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No