Information card for entry 7124615

Structure parameters

• Formula: C36 H42 Cl6 D2 N4 Ni O4
• Calculated formula: C36 H42 Cl6 D2 N4 Ni O4
• Title of publication: Propentdyopent: the scaffold of a heme metabolite as an electron reservoir in transition metal complexes.
• Authors of publication: Gautam, R.; Chang, T. M.; Astashkin, A. V.; Lincoln, K. M.; Tomat, E.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 39
• Pages of publication: 6585 - 6588
• a: 12.2982 ± 0.0007 Å
• b: 14.0284 ± 0.0007 Å
• c: 14.0382 ± 0.0008 Å
• α: 76.426 ± 0.002°
• β: 67.944 ± 0.002°
• γ: 64.685 ± 0.002°
• Cell volume: 2021.2 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 99.69 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0849
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No