Information card for entry 4032766

Structure parameters

• Chemical name: (8,12,13,17-tetraethyl-2,3-di(methoxycarbonyl)-7,18,21-trimethyl- 21-carbaporphyrinato)nickel(II)
• Formula: C36 H39 N3 Ni O4
• Calculated formula: C36 H39 N3 Ni O4
• Title of publication: Synthesis and Properties of Carbaporphyrin and Carbachlorin Dimethyl Esters Derived from Cyclopentanedialdehydes.
• Authors of publication: Sahota, Navneet; Ferrence, Gregory M.; Lash, Timothy D.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 18
• Pages of publication: 9715 - 9730
• a: 9.3067 ± 0.0004 Å
• b: 14.4582 ± 0.0006 Å
• c: 23.3519 ± 0.0009 Å
• α: 91.141 ± 0.003°
• β: 90.468 ± 0.003°
• γ: 94.066 ± 0.003°
• Cell volume: 3133.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0804
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 0.883
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No