Information card for entry 7100654

Structure parameters

• Formula: C58 H54 N8 Ni O2
• Calculated formula: C58 H54 N8 Ni O2
• SMILES: [Ni]123N4C5=NC6=[N]3C(=NC3(c7c(C(=NC8=[N]1C(=NC4(OC)C(C5(C)C)(C)C)C(C8(C)C)(C)C)N23)c(ccc7c1ccccc1)c1ccccc1)OC)c1c6c(ccc1c1ccccc1)c1ccccc1
• Title of publication: Skeletal Modification of a Non-Planar Phthalocyanine Analogue under Very Mild Conditions
• Authors of publication: Nagao Kobayashi; Takamitsu Fukuda; Yusuke Ogi
• Journal of publication: Chemical Communications
• Year of publication: 2006
• a: 11.817 ± 0.005 Å
• b: 15.359 ± 0.006 Å
• c: 15.504 ± 0.006 Å
• α: 73.82 ± 0.02°
• β: 75.54 ± 0.02°
• γ: 64.453 ± 0.018°
• Cell volume: 2410.9 ± 1.7 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No