Information card for entry 7027063

Structure parameters

• Common name: Ni(II)CHOtTETPP
• Chemical name: (2,3,12,13-Tetraethyl-7-formyl-5,10,15,20-tetra- phenylporphyrinato)nickel(II)
• Formula: C54 H46 Cl2 N4 Ni O
• Calculated formula: C54 H45 Cl2 N4 Ni O
• Title of publication: Non-planar porphyrins with mixed substituent pattern: bromination and formylation of ethyl-substituted tetraphenylporphyrins and tetraalkylporphyrins
• Authors of publication: Senge, Mathias O.; Gerstung, Vanessa; Ruhlandt-Senge, Karin; Runge, Steffen; Lehmann, Ingo
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1998
• Journal issue: 24
• Pages of publication: 4187
• a: 14.346 ± 0.005 Å
• b: 13.803 ± 0.005 Å
• c: 22.89 ± 0.01 Å
• α: 90°
• β: 104.43 ± 0.03°
• γ: 90°
• Cell volume: 4390 ± 3 ų
• Cell temperature: 129 ± 2 K
• Ambient diffraction temperature: 129 ± 2 K
• Number of distinct elements: 6
• 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: 0.1578
• Residual factor for significantly intense reflections: 0.0876
• Weighted residual factors for significantly intense reflections: 0.1965
• Weighted residual factors for all reflections included in the refinement: 0.2399
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No