Information card for entry 7027057

Structure parameters

• Chemical name: 2,13-Dibromo-7,8-diethyl-5,10,15,20-tetraphenyl- porphyrin (orthorhombic modification)
• Formula: C48 H36 Br2 N4
• Calculated formula: C48 H36 Br2 N4
• SMILES: n1c2cc(c1=C(c1[nH]c(C(=c3nc(C(=c4[nH]c(=C2c2ccccc2)c(CC)c4CC)c2ccccc2)cc3Br)c2ccccc2)cc1)c1ccccc1)Br
• 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: 7.1959 ± 0.0001 Å
• b: 20.2757 ± 0.0003 Å
• c: 26.4499 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3859.09 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0628
• Weighted residual factors for all reflections included in the refinement: 0.0646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No