Information card for entry 4111751

Structure parameters

• Formula: C58 H82 Mn2 N4 O2
• Calculated formula: C58 H82 Mn2 N4 O2
• SMILES: CC1=CC(C)=[N](c2c(cccc2C(C)C)C(C)C)[Mn]23(N1c1c(cccc1C(C)C)C(C)C)O[Mn]13(N(C(=CC(C)=[N]1c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)O2
• Title of publication: Synthesis and Reaction of [{HC(CMeNAr)2}Mn]2 (Ar = 2,6-iPr2C6H3): The Complex Containing Three-Coordinate Manganese(I) with a Mn-Mn Bond Exhibiting Unusual Magnetic Properties and Electronic Structure
• Authors of publication: Jianfang Chai; Hongping Zhu; A. Claudia Stückl; Herbert W. Roesky; Jörg Magull; Alessandro Bencini; Andrea Caneschi; Dante Gatteschi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 9201 - 9206
• a: 15.4921 ± 0.0012 Å
• b: 16.3958 ± 0.0009 Å
• c: 21.3688 ± 0.0017 Å
• α: 90°
• β: 90.802 ± 0.006°
• γ: 90°
• Cell volume: 5427.3 ± 0.7 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0664
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No