Information card for entry 4315229

Structure parameters

• Formula: C51 H41 Cu N4 O
• Calculated formula: C52 H41 Cu N8 O
• SMILES: [Cu]123[n]4c5=C(c6n1c(C(=c1[n]3c(C(=c3n2c(=C(c4cc5)c2ccc(cc2)C)cc3)c2ccc(cc2)C)cc1C1=NN(C(=O)[N](=N1)C)C)c1ccc(C)cc1)cc6)c1ccc(cc1)C
• Title of publication: Spin-Spin Interactions in Porphyrin-Based Monoverdazyl Radical Hybrid Spin Systems
• Authors of publication: Prashanth K. Poddutoori; Melanie Pilkington; Antonio Alberola; Victor Polo; John E. Warren; Art van der Est
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 3516 - 3524
• a: 33.003 ± 0.006 Å
• b: 8.724 ± 0.0011 Å
• c: 15.294 ± 0.002 Å
• α: 90°
• β: 91.376 ± 0.006°
• γ: 90°
• Cell volume: 4402.2 ± 1.1 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• 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: 0.1282
• Residual factor for significantly intense reflections: 0.1072
• Weighted residual factors for significantly intense reflections: 0.2909
• Weighted residual factors for all reflections included in the refinement: 0.3072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No