Information card for entry 2007113

Structure parameters

• Formula: C16 H28 Cl3 Co N4 O3
• Calculated formula: C16 H28 Cl3 Co N4 O3
• SMILES: [Co]123(Cl)(Cl)[N]4(CC[NH]1CC[NH]2CC[NH]3CC4)Cc1cc(C(=O)O)ccc1.[Cl-].O
• Title of publication: The Monomeric Form of a Cobalt(III) Complex of a Tetraaza Macrocyclic Ligand with a Dangling Carboxylate Arm
• Authors of publication: Edwards, Karen-Leigh T.; Alcock, Nathaniel W.; Busch, Daryle H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 3
• Pages of publication: 340 - 342
• a: 7.3941 ± 0.0005 Å
• b: 10.532 ± 0.001 Å
• c: 25.684 ± 0.002 Å
• α: 90°
• β: 90.585 ± 0.005°
• γ: 90°
• Cell volume: 2000 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0934
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for all reflections: 0.0996
• Weighted residual factors for significantly intense reflections: 0.0866
• Goodness-of-fit parameter for all reflections: 1.06
• Goodness-of-fit parameter for significantly intense reflections: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes