Information card for entry 4346662

Structure parameters

• Formula: C24 H21 Mn2 N3 O7 S3
• Calculated formula: C24 H21 Mn2 N3 O7 S3
• SMILES: [Mn]123([Mn]([S]1c1ccc([NH3+])cc1)([S]2c1ccc(N)cc1)([S]3c1ccc(N)cc1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O].O
• Title of publication: CORM-EDE1: A Highly Water-Soluble and Nontoxic Manganese-Based photoCORM with a Biogenic Ligand Sphere.
• Authors of publication: Mede, Ralf; Klein, Moritz; Claus, Ralf A.; Krieck, Sven; Quickert, Stefanie; Görls, Helmar; Neugebauer, Ute; Schmitt, Michael; Gessner, Guido; Heinemann, Stefan H.; Popp, Jürgen; Bauer, Michael; Westerhausen, Matthias
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 1
• Pages of publication: 104 - 113
• a: 13.4522 ± 0.0003 Å
• b: 13.9794 ± 0.0003 Å
• c: 14.5981 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2745.23 ± 0.1 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0352
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No