Information card for entry 2242174

Structure parameters

• Common name: [Co(T(N-18C6)PP)]
• Chemical name: (5-{3-[(1,4,7,10,13-Pentaoxa-16-azacyclooctadecan-16-yl)carbonylamino]phenyl}- 10,15,20-triphenylporphyrinato)cobalt(II)
• Formula: C57 H52 Co N6 O6
• Calculated formula: C57 H52 Co N6 O6
• SMILES: [Co]1234[n]5c6ccc5=C(c5n1c(cc5)C(=c1[n]2c(cc1)C(=c1n3c(=C6c2ccccc2NC(=O)N2CCOCC[O]4CCOCCOCCOCC2)cc1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Crystal structure of (5-{3-[(1,4,7,10,13-pentaoxa-16-azacyclooctadecan-16-yl)carbonylamino]phenyl}-10,15,20-triphenylporphyrinato)cobalt(II)
• Authors of publication: Wu, Qi; He, Mingrui; Li, Jianfeng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 7
• Pages of publication: 963 - 966
• a: 17.2445 ± 0.0006 Å
• b: 14.1398 ± 0.0005 Å
• c: 19.6452 ± 0.0007 Å
• α: 90°
• β: 93.3307 ± 0.0012°
• γ: 90°
• Cell volume: 4782.1 ± 0.3 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: 0.0565
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes