Information card for entry 7005296

Structure parameters

• Formula: C24 H34 Mn2 N6
• Calculated formula: C24 H34 Mn2 N6
• SMILES: [cH]12[cH]3[cH]([cH]4[cH]15)[Mn]123456[N]2CCCN3CCC[N]1(C=23)[Mn]12345([cH]7[cH]2[cH]3[cH]4[cH]57)[N]2CCCN3CCC[N]61C=23
• Title of publication: Stepwise nucleophilic substitution of manganocene, syntheses and structures of the dimer [CpMn(hpp)]2 and the unusual manganate cage [LiMn(hpp)3]2 (hppH = 1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2,a]pyrimidine).
• Authors of publication: Brinkmann, Christine; García, Felipe; Morey, James V.; McPartlin, Mary; Singh, Sanjay; Wheatley, Andrew E. H.; Wright, Dominic S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 16
• Pages of publication: 1570 - 1572
• a: 8.2486 ± 0.0016 Å
• b: 9.0047 ± 0.0018 Å
• c: 9.1825 ± 0.0018 Å
• α: 77.67 ± 0.03°
• β: 67.55 ± 0.03°
• γ: 83.75 ± 0.03°
• Cell volume: 615.5 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0243
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No