Information card for entry 4338617

Structure parameters

• Formula: C13 H16 Cl Mn N6 O3
• Calculated formula: C13 H16 Cl Mn N6 O3
• SMILES: [Mn]123(Cl)(OC(=O)c4ccccc4[N]1=NC(=C(N)N2CC[NH2]3)C#N)[OH]C
• Title of publication: In Situ Ligand Transformation in the Synthesis of Manganese Complexes: Mono-, Tri- and a Barrel-shaped Tetradeca-nuclear Mn^II^~14~ Aggregate
• Authors of publication: Anwar, Muhammad Usman; Lan, Yanhua; Beltran, Lianne M. C.; Clérac, Rodolphe; Pfirrmann, Sven; Anson, Christopher E.; Powell, Annie K.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Journal issue: 12
• Pages of publication: 5177 - 5186
• a: 6.9857 ± 0.0004 Å
• b: 11.7814 ± 0.0007 Å
• c: 18.9519 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1559.77 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0301
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.0716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No