Information card for entry 2212568

Structure parameters

• Chemical name: meso-(5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradeca- 1,7-diene)nickel(II) bis[dioxalato(1,10-phenanthroline)chromate(III)] octahydrate
• Formula: C48 H64 Cr2 N8 Ni O24
• Calculated formula: C48 H62 Cr2 N8 Ni O24
• SMILES: [n]12c3c4[n]([Cr]561(OC(=O)C(=O)O5)OC(=O)C(=O)O6)cccc4ccc3ccc2.[N]12=C(C)CC([NH]3[Ni]41[NH](CC2)C(C)(C)CC(=[N]4CC3)C)(C)C.O.O.O.O.c1ccc2ccc3ccc[n]4c3c2[n]1[Cr]124(OC(=O)C(=O)O1)OC(=O)C(=O)O2.O.O.O.O
• Title of publication: <i>meso</i>-(5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradeca-1,7-diene)nickel(II) bis[dioxalato(1,10-phenanthroline)chromate(III)] octahydrate
• Authors of publication: Wang, Wen-Bo; Yang, Li-Xin; Lin, Yang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: m815 - m817
• a: 9.8465 ± 0.0008 Å
• b: 11.528 ± 0.0009 Å
• c: 12.8997 ± 0.001 Å
• α: 77.683 ± 0.001°
• β: 80.891 ± 0.001°
• γ: 76.669 ± 0.001°
• Cell volume: 1382.8 ± 0.19 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes