Information card for entry 2210865

Structure parameters

• Chemical name: (μ-2,10,15,23-tetramethyl-3,6,9,12,13,16,19,22,25,26,27,28- dodecaazatricyclo[22.2.1.1^11,14^]hexacosa-1(26),2,9,11(28),13,15,22,24(27)- octaene-12,25-diido- 1κ^5^<i>N</i>^13^,<i>N</i>^16^,<i>N</i>^19^,<i>N</i>^22^,<i>N</i>^25^: 2κ^5^<i>N</i>^3^,<i>N</i>^6^,<i>N</i>^9^,<i>N</i>^12^,<i>N</i>^26^) bis[diaquamanganese(II)] dichloride hexahydrate
• Formula: C20 H50 Cl2 Mn2 N12 O10
• Calculated formula: C20 H50 Cl2 Mn2 N12 O10
• SMILES: c12[n]3n4c(C(C)=[N]5CC[NH]6CC[N]7=C(C)c8[n]([Mn]4567([OH2])[OH2])n4c(C(C)=[N]5CC[NH]6CC[N](=C2C)[Mn]3456([OH2])[OH2])n8)n1.O.O.O.[Cl-].O.O.O.[Cl-]
• Title of publication: [μ-2,10,15,23-Tetramethyl-3,6,9,12,13,16,19,22,25,26,27,28-dodecaazatricyclo[22.2.1.1^11,14^]hexacosa-1(26),2,9,11(28),13,15,22,24(27)-octaene-12,25-diido-1κ^5^<i>N</i>^13^,<i>N</i>^16^,<i>N</i>^19^,<i>N</i>^22^,<i>N</i>^25^:2κ^5^<i>N</i>^3^,<i>N</i>^6^,<i>N</i>^9^,<i>N</i>^12^,<i>N</i>^26^]bis[diaquamanganese(II)] dichloride hexahydrate
• Authors of publication: Liang Shen; Yi-Jian Zhang; Guo-Ding Sheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: m3098 - m3100
• a: 8.71 ± 0.003 Å
• b: 14.72 ± 0.005 Å
• c: 14.301 ± 0.005 Å
• α: 90°
• β: 105.801 ± 0.014°
• γ: 90°
• Cell volume: 1764.3 ± 1.1 ų
• Cell temperature: 298 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for all reflections included in the refinement: 0.1755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes