Information card for entry 2208312

Structure parameters

• Chemical name: Chloro[(4R,9R,14R,19R)-24-chloro-2,21-dimethyl-3,10,13,20,26- pentaazatetracyclo[20.3.1.0^4,9^.0^14,19^]hexacosa-1(26),2(3),20(21),22(23),24- pentaene](methoxo)manganese(II) chloride monohydrate
• Formula: C24 H39 Cl3 Mn N5 O2
• Calculated formula: C24 H39 Cl3 Mn N5 O2
• SMILES: [Mn]1234(Cl)([NH]5[C@H]6[C@H]([N]4=C(c4[n]3c(C(=[N]2[C@H]2[C@H]([NH]1CC5)CCCC2)C)cc(Cl)c4)C)CCCC6)OC.[Cl-].O
• Title of publication: Chloro[(4<i>R</i>,9<i>R</i>,14<i>R</i>,19<i>R</i>)-24-chloro-2,21-dimethyl-3,10,13,20,26-pentaazatetracyclo[20.3.1.0^4,9^.0^14,19^]hexacosa-1(26),2(3),20(21),22(23),24-pentaene](methoxo)manganese(II) chloride monohydrate
• Authors of publication: Tu, Hai-Yang; Wang, Cheng-Jing; Meng, Xiang-Gao; Zhang, Ai-Dong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: m500 - m501
• a: 8.3175 ± 0.0007 Å
• b: 18.0065 ± 0.0014 Å
• c: 19.0503 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2853.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes