Information card for entry 7114442

Structure parameters

• Formula: C96 H72 Fe2 N8 O2
• Calculated formula: C96 H72 Fe2 N8 O2
• SMILES: c12ccc3n1[Fe]145[n]6c(C=3c3ccccc3)ccc6=C(c3ccccc3)C3=[N](C=C(C53)C(=c3ccc(C=2c2ccccc2)[n]13)c1ccccc1)[Fe]123[n]5c6ccc5C(=c5ccc(n15)=C(c1[n]2c(cc1)=C(C1=[N]4C=C(C31)C=6c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.O1CCCC1.O1CCCC1
• 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: 15.867 ± 0.005 Å
• b: 20.697 ± 0.006 Å
• c: 22.397 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7355 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.2719
• Residual factor for significantly intense reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.1546
• Weighted residual factors for all reflections included in the refinement: 0.1788
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No