Information card for entry 4102697

Structure parameters

• Formula: C119 H84 Cl2 Fe2 N6 O4
• Calculated formula: C119 H84 Cl2 Fe2 N6 O4
• SMILES: [Fe]12345678([c]9(C(=O)[O-])[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81.[Fe]12345678([c]9(C(=O)[O-])[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81.ClCCl.[nH+]1c2c(c(c1=C(c1[nH]c(C(=c3[nH+]c(C(=c4[nH]c(=C2c2ccccc2)c(c4c2ccccc2)c2ccccc2)c2ccccc2)c(c3c2ccccc2)c2ccccc2)c2ccccc2)c(c1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.N#CC.N#CC
• Title of publication: Structure and Photoinduced Electron Transfer Dynamics of a Series of Hydrogen-Bonded Supramolecular Complexes Composed of Electron Donors and a Saddle-Distorted Diprotonated Porphyrin
• Authors of publication: Tatsuhiko Honda; Tatsuaki Nakanishi; Kei Ohkubo; Takahiko Kojima; Shunichi Fukuzumi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 10155 - 10163
• a: 15.3688 ± 0.0005 Å
• b: 23.8539 ± 0.001 Å
• c: 24.8502 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9110.2 ± 0.6 ų
• Cell temperature: 123.1 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.1922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No