Information card for entry 4111750

Structure parameters

• Formula: C58 H82 Mn2 N4
• Calculated formula: C58 H82 Mn2 N4
• SMILES: [Mn]1(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)[Mn]1N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C
• 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: 14.4602 ± 0.0009 Å
• b: 14.2263 ± 0.0006 Å
• c: 26.795 ± 0.002 Å
• α: 90°
• β: 94.999 ± 0.006°
• γ: 90°
• Cell volume: 5491.2 ± 0.6 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• 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: 0.0716
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No