Information card for entry 1500023

Structure parameters

• Formula: C28 H41 Co N4 O8
• Calculated formula: C28 H41 Co N4 O8
• SMILES: [Co]12(OC(=O)c3ccc(C)cc3)(OC(=O)c3ccc(C)cc3)([NH2]CC[NH2]1)[NH2]CC[NH2]2.c1(C(=O)[O-])ccc(C)cc1.O.O
• Title of publication: First X-ray structure of a cis-isomer of cobalt(III) aromatic carboxylate: Synthesis, and characterization of [cis-Co(en)~2~(C~8~H~7~O~2~)~2~](C~8~H~7~O~2~).2H~2~O, where C~8~H~7~O~2~ = p-methylbenzoate
• Authors of publication: Rajni Sharma; Raj Pal Sharma; Ritu Bala; Miguel Quirós; Juan M. Salas
• Journal of publication: Inorganic Chemistry Communications
• Year of publication: 2006
• Journal volume: 9
• Pages of publication: 1075 - 1078
• a: 36.332 ± 0.002 Å
• b: 9.1289 ± 0.0005 Å
• c: 19.2431 ± 0.0011 Å
• α: 90°
• β: 103.487 ± 0.001°
• γ: 90°
• Cell volume: 6206.4 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0628
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No