Information card for entry 1551686

Structure parameters

• Formula: C58 H41 N7 Ni O2
• Calculated formula: C58 H41 N7 Ni O2
• SMILES: c12C(=c3ccc4=C(c5ccc6=C(c7c8c(C(=O)OCC)[nH]c(c8c8C(=c(cc1)[n]2[Ni](n34)([n]56)n78)c1ccccc1)C(c1ccc[nH]1)c1ccc[nH]1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Preparation of Nickel(II) 5,10,15,20-Tetraphenyl[1,2-c]pyrrolo-21-ethylcarboxyl-22-dipyrrylmethylporphyrin
• Authors of publication: ISHIMARU, Yoshihiro; KOBAYASHI, Yuta; FUJIHARA, Takashi
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2013
• Journal volume: 29
• Journal issue: 0
• Pages of publication: 37
• a: 17.002 ± 0.005 Å
• b: 11.984 ± 0.003 Å
• c: 24.361 ± 0.007 Å
• α: 90°
• β: 92.289 ± 0.004°
• γ: 90°
• Cell volume: 4960 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1004
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1342
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No