Information card for entry 4311292

Structure parameters

• Formula: C53 H38 Br Fe N3
• Calculated formula: C53 H38 Br Fe N3
• SMILES: Br[Fe]12[n]3c4ccc3C(=c3n1c(cc3)=C(c1[n]2c(cc1)=C(c1cc(ccc1)C=4c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.c1(ccccc1)C
• Title of publication: Iron and Copper Complexes of Tetraphenyl-m-benziporphyrin: Reactivity of the Internal C-H Bond
• Authors of publication: Chen-Hsiung Hung; Fei-Chien Chang; Cheng-Yu Lin; Krystyna Rachlewicz; Marcin Stępień; Lechosław Latos-Grażyński; Gene-Hsiang Lee; Shie-Ming Peng
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 4118 - 4120
• a: 11.0498 ± 0.0013 Å
• b: 11.5449 ± 0.0013 Å
• c: 16.5738 ± 0.0019 Å
• α: 78.544 ± 0.002°
• β: 79.527 ± 0.002°
• γ: 77.699 ± 0.002°
• Cell volume: 2003 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0878
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No