Information card for entry 4022134

Structure parameters

• Formula: C99 H127 Cl11 N8 Ni4 O17
• Calculated formula: C99 H111 Cl11 N8 Ni4 O17
• SMILES: [Ni]12345[OH2][Ni]678([O]1c1c(cc(Cl)cc1)C=[N]2[C@@H]1CC(C[C@](C[N]2[Ni]9(Oc%10ccc(cc%10C=[N]9C[C@@]9(C[C@H]([N]5=Cc5c(O3)ccc(Cl)c5)CC(C9)(C)C)C)Cl)Oc3ccc(cc3C=2)Cl)(C1)C)(C)C)Oc1c(cc(Cl)cc1)C=[N]6[C@H]1CC(C[C@](C[N]2[Ni]3(Oc5ccc(Cl)cc5C=2)Oc2ccc(cc2C=[N]3C[C@@]2(CC(C[C@H]([N]8=Cc3c([O]47)ccc(Cl)c3)C2)(C)C)C)Cl)(C)C1)(C)C.ClC(Cl)Cl.OCC.O.O.O.O.O.O.O.[Ni]12345[OH2][Ni]678([O]1c1c(cc(Cl)cc1)C=[N]2[C@H]1CC(C[C@@](C[N]2[Ni]9(Oc%10ccc(cc%10C=[N]9C[C@]9(C[C@@H]([N]5=Cc5c(O3)ccc(Cl)c5)CC(C9)(C)C)C)Cl)Oc3ccc(cc3C=2)Cl)(C1)C)(C)C)Oc1c(cc(Cl)cc1)C=[N]6[C@@H]1CC(C[C@@](C[N]2[Ni]3(Oc5ccc(Cl)cc5C=2)Oc2ccc(cc2C=[N]3C[C@]2(CC(C[C@@H]([N]8=Cc3c([O]47)ccc(Cl)c3)C2)(C)C)C)Cl)(C)C1)(C)C.ClC(Cl)Cl.OCC.O.O.O.O.O.O.O
• Title of publication: Enantiomerically Pure Isophorone Diamine [3-(Aminomethyl)-3,5,5-trimethylcyclohexylamine]: A Chiral 1,4-Diamine Building Block Made Available on Large Scale
• Authors of publication: Albrecht Berkessel; Katrin Roland; Michael Schröder; Jörg M. Neudörfl; Johann Lex
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 9312 - 9318
• a: 17.8512 ± 0.001 Å
• b: 31.8301 ± 0.001 Å
• c: 20.5872 ± 0.001 Å
• α: 90°
• β: 108.161 ± 0.005°
• γ: 90°
• Cell volume: 11115 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1459
• Residual factor for significantly intense reflections: 0.0768
• Weighted residual factors for significantly intense reflections: 0.2244
• Weighted residual factors for all reflections included in the refinement: 0.2625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No