Information card for entry 1506810

Structure parameters

• Formula: C46 H54 N14 Ni O8
• Calculated formula: C46 H54 N14 Ni O8
• SMILES: [Ni]123(n4c5=C(N(=O)=O)c6[n]3c(=C(N(=O)=O)c3n2c(C(=c2[n]1c(C(=c4c(c5CC)CC)N(=O)=O)c(c2CC)CC)N(=O)=O)c(c3CC)CC)c(c6CC)CC)([n]1c[nH]cc1)[n]1c[nH]cc1.[nH]1c(ncc1)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: 13.181 ± 0.002 Å
• b: 13.563 ± 0.001 Å
• c: 14.545 ± 0.002 Å
• α: 91.87 ± 0.01°
• β: 96.19 ± 0.01°
• γ: 110.94 ± 0.01°
• Cell volume: 2407.3 ± 0.6 ų
• Cell temperature: 145 ± 2 K
• Ambient diffraction temperature: 145 ± 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: 0.0657
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for all reflections: 0.1323
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections: 1.063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.9398 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No