Information card for entry 7114443

Structure parameters

• Formula: C108 H95 Fe2 N8 Na O8
• Calculated formula: C108 H87 Fe2 N8 Na O8
• SMILES: c1cc2n3[Fe]45([n]6c(C=2c2ccccc2)ccc6=C(c2n6cc(c2O4)C(c2ccccc2)=c2ccc(C(=c13)c1ccccc1)[n]52)c1ccccc1)[OH][Fe]123[n]4c5ccc4C(=c4ccc(n14)=C(c1ccccc1)c1[n]2c(cc1)=C(c1ccccc1)c1n([Na]6([O]2CCCC2)[O]2CCCC2)cc(c1O3)C=5c1ccccc1)c1ccccc1.C1CCOC1.O1CCCC1.C1CCCO1
• Title of publication: Dimeric iron n-confused porphyrin complexesElectonic supplementary information (ESI) available: general information; preparation and crystal data for 6 and 7; Fig. S1: absorption spectra for 6 and 7; Figs. S2 and S3: magnetic susceptibility data for 6 and 7. See http://www.rsc.org/suppdata/cc/b2/b202679a/
• Authors of publication: Hung, Chen-Hsiung; Chen, Wan-Chin; Lee, Gene-Hsiang; Peng, Shie-Ming
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 14
• Pages of publication: 1516
• a: 28.473 ± 0.003 Å
• b: 18.7702 ± 0.0018 Å
• c: 16.8963 ± 0.0016 Å
• α: 90°
• β: 104.922 ± 0.002°
• γ: 90°
• Cell volume: 8725.6 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1538
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.1815
• Weighted residual factors for all reflections included in the refinement: 0.2238
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No