Information card for entry 4346661

Structure parameters

• Formula: C24 H45 Br2 Mn2 N3 O9 S3
• Calculated formula: C24 H45 Br2 Mn2 N3 O9 S3
• SMILES: [Br-].[Br-].[Mn]123([Mn]([S]1CC[NH3+])([S]2CC[NH3+])([S]3CC[NH3+])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O].O1CCCC1.O1CCCC1.O1CCCC1
• 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: 12.7912 ± 0.0003 Å
• b: 12.9643 ± 0.0003 Å
• c: 13.1949 ± 0.0003 Å
• α: 76.672 ± 0.001°
• β: 69.999 ± 0.001°
• γ: 60.895 ± 0.001°
• Cell volume: 1791 ± 0.07 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.0431
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No