Information card for entry 7043378

Structure parameters

• Formula: C43 H21.14 Cl2.86 F10 N6 Ni O1.57
• Calculated formula: C43 H21.1446 Cl2.856 F10 N6 Ni O1.572
• Title of publication: A Synthesis of Novel Expanded Porphyrinoids: NiII-Induced Nitrile Cyclization of Dicyanovinylene-Bis(meso-Aryl)Dipyrrin
• Authors of publication: Faialaga, Nathan Hikaru; Ito, Satoru; Shinokubo, Hiroshi; Kim, Yonghun; Kim, Kimoon; Shin, Ji-Young
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 13.4324 ± 0.0004 Å
• b: 29.5119 ± 0.0005 Å
• c: 10.4236 ± 0.0002 Å
• α: 90°
• β: 106.469 ± 0.002°
• γ: 90°
• Cell volume: 3962.55 ± 0.16 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Ambient diffracton pressure: 101 kPa
• Number of distinct elements: 7
• 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: 0.0803
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1829
• Weighted residual factors for all reflections included in the refinement: 0.1993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No