Information card for entry 7013036

Structure parameters

• Formula: C42 H40 Mn2 N4
• Calculated formula: C42 H40 Mn2 N4
• SMILES: [cH]12[cH]3[cH]([cH]4[cH]51)[Mn]234516[n]2cccc3c2c(ccc3)[NH]1[Mn]12345([cH]6[cH]3[cH]2[cH]4[cH]56)[n]2cccc3c2c(ccc3)[NH]61.c1ccccc1C.c1ccccc1C
• Title of publication: Applications of manganocene in the synthesis of Mn(II) amide and imide cages
• Authors of publication: Carmen Soria Alvarez; Alan Bashall; Andrew D. Bond; Dale Cave; Eilís A. Harron; Richard A. Layfield; Marta E. G. Mosquera; Mary McPartlin; Jeremy M. Rawson; Paul T. Wood; Dominic S. Wright
• Journal of publication: Dalton Trans.
• Year of publication: 2003
• Journal issue: 15
• Pages of publication: 3002 - 3008
• a: 14.237 ± 0.003 Å
• b: 10.815 ± 0.003 Å
• c: 11.813 ± 0.002 Å
• α: 90°
• β: 93.639 ± 0.014°
• γ: 90°
• Cell volume: 1815.2 ± 0.7 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0552
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for all reflections: 0.0999
• Weighted residual factors for significantly intense reflections: 0.0921
• Goodness-of-fit parameter for all reflections: 1.069
• Goodness-of-fit parameter for significantly intense reflections: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No