Information card for entry 4506861

Structure parameters

• Common name: lambda- (Co(en)3)2 BDC3 x 20 H2O
• Chemical name: lambda-tris-1,2-(ethylenediamino)cobalt(III)-terephthalate-eikosahydrate
• Formula: C36 H100 Co2 N12 O32
• Calculated formula: C36 H60 Co2 N12 O32
• SMILES: C1C[NH2][Co]23([NH2]1)([NH2]CC[NH2]2)[NH2]CC[NH2]3.C1C[NH2][Co]23([NH2]1)([NH2]CC[NH2]2)[NH2]CC[NH2]3.C(=O)(c1ccc(C(=O)[O-])cc1)[O-].C(=O)(c1ccc(C(=O)[O-])cc1)[O-].C(=O)(c1ccc(C(=O)[O-])cc1)[O-].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Supramolecular Polymers with [Co(en)3]3+Cores (en = ethylenediamine)
• Authors of publication: Liebig, Thomas J.; Ruschewitz, Uwe
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 11
• Pages of publication: 5402
• a: 10.713 ± 0.0005 Å
• b: 11.522 ± 0.0005 Å
• c: 13.558 ± 0.0006 Å
• α: 70.415 ± 0.004°
• β: 85.157 ± 0.004°
• γ: 80.418 ± 0.004°
• Cell volume: 1553.98 ± 0.13 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.181
• Weighted residual factors for all reflections included in the refinement: 0.1891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No