Information card for entry 7013644

Structure parameters

• Formula: C36 H48 B Co N4 O6 S4
• Calculated formula: C36 H48 B Co N4 O6 S4
• SMILES: [Co]123([S]=C(S1)N(CCO)CCO)([S]=C(S2)N(CCO)CCO)[NH2]CC[NH2]3.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O.O
• Title of publication: Anionic carbonato and oxalato cobalt(III) nitrogen mustard complexes.
• Authors of publication: Craig, Peter R.; Brothers, Penelope J.; Clark, George R.; Wilson, William R.; Denny, William A.; Ware, David C.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2004
• Journal issue: 4
• Pages of publication: 611 - 618
• a: 14.3348 ± 0.001 Å
• b: 12.7206 ± 0.0009 Å
• c: 22.432 ± 0.0016 Å
• α: 90°
• β: 93.979 ± 0.002°
• γ: 90°
• Cell volume: 4080.6 ± 0.5 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1836
• Residual factor for significantly intense reflections: 0.0823
• Weighted residual factors for significantly intense reflections: 0.1729
• Weighted residual factors for all reflections included in the refinement: 0.22
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No