Information card for entry 7045017

Structure parameters

• Chemical name: Co(BMPC)
• Formula: C22 H34 Cl4 Co2 N6
• Calculated formula: C22 H34 Cl4 Co2 N6
• SMILES: [Co]12345[n]6c(C[N]73CC[NH]2CC[N]4(Cc2[n]1c(ccc2)C)CC[NH]5CC7)cccc6C.[Co](Cl)(Cl)([Cl-])[Cl-]
• Title of publication: Fe(ii) and Co(ii) N-methylated CYCLEN complexes as paraSHIFT agents with large temperature dependent shifts.
• Authors of publication: Tsitovich, Pavel B.; Tittiris, Timothy Y.; Cox, Jordan M.; Benedict, Jason B.; Morrow, Janet R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 3
• Pages of publication: 916 - 924
• a: 13.8045 ± 0.0005 Å
• b: 12.9067 ± 0.0005 Å
• c: 15.2447 ± 0.0006 Å
• α: 90°
• β: 104.364 ± 0.0008°
• γ: 90°
• Cell volume: 2631.25 ± 0.17 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 5
• 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: 0.0274
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0593
• Weighted residual factors for all reflections included in the refinement: 0.0617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No