Information card for entry 1506811

Structure parameters

• Formula: C48 H58 N14 Ni O8
• Calculated formula: C49 H55 N13 Ni O8
• SMILES: [Ni]123([n]4c5=C(N(=O)=O)c6n3c(C(=c3[n]2c(C(=c2n1c(=C(N(=O)=O)c4c(c5CC)CC)c(c2CC)CC)N(=O)=O)c(c3CC)CC)N(=O)=O)c(c6CC)CC)([n]1cn(cc1)C)[n]1cn(cc1)C.n1(cccc1)C
• Title of publication: Interplay of Axial Ligation, Hydrogen Bonding, Self-Assembly, and Conformational Landscapes in High-Spin Ni(II) Porphyrins
• Authors of publication: Barkigia, Kathleen M.; Renner, Mark W.; Senge, Mathias O.; Fajer, Jack
• Journal of publication: The Journal of Physical Chemistry B
• Year of publication: 2004
• Journal volume: 108
• Journal issue: 7
• Pages of publication: 2173
• a: 14.351 ± 0.002 Å
• b: 22.677 ± 0.002 Å
• c: 15.373 ± 0.002 Å
• α: 90°
• β: 103.05 ± 0.01°
• γ: 90°
• Cell volume: 4873.7 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0639
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for all reflections: 0.1627
• Weighted residual factors for all reflections included in the refinement: 0.1566
• Goodness-of-fit parameter for all reflections: 1.07
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.91 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No