Information card for entry 1506813

Structure parameters

• Formula: C54 H52 N14 Ni O8 Se3
• Calculated formula: C54 H48 N14 Ni O8 Se3
• 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]1[se]nc2c1cccc2)[n]1[se]nc2c1cccc2.[se]1nc2ccccc2n1
• 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: 18.917 ± 0.002 Å
• b: 23.658 ± 0.002 Å
• c: 12.853 ± 0.001 Å
• α: 90°
• β: 105.1 ± 0.01°
• γ: 90°
• Cell volume: 5553.6 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1418
• Residual factor for significantly intense reflections: 0.1017
• Weighted residual factors for significantly intense reflections: 0.2822
• Weighted residual factors for all reflections included in the refinement: 0.3293
• Goodness-of-fit parameter for all reflections: 1.045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No