Information card for entry 7110472

Structure parameters

• Formula: C61 H72 Cl2 Fe2 N4
• Calculated formula: C61 H72 Cl2 Fe2 N4
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C1=c2[nH]c(=Cc3nc(=C(c4[nH]c(C=c9nc1c(c9CCCC)C)c(c4C)CCCC)[c]14[cH]9[Fe]%10%11%12%13%14%151([cH]9[cH]%10[cH]4%11)[cH]1[cH]%15[cH]%14[cH]%13[cH]%121)c(c3CCCC)C)c(c2C)CCCC)[cH]1[cH]8[cH]7[cH]6[cH]51.ClCCl
• Title of publication: Bis(ferrocenyl)porphyrins. Compounds with strong long-range metal‒metal coupling†
• Authors of publication: Burrell, Anthony K.; Campbell, Wayne M.; Jameson, Geoffrey B.; Officer, David L.; Boyd, Peter D. W.; Zhao, Zhongde; Cocks, Paul A.; Gordon, Keith C.
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 7
• Pages of publication: 637
• a: 13.722 ± 0.003 Å
• b: 14.908 ± 0.003 Å
• c: 15.368 ± 0.003 Å
• α: 73.49 ± 0.03°
• β: 87.4 ± 0.03°
• γ: 62.68 ± 0.03°
• Cell volume: 2664.6 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2262
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1645
• Weighted residual factors for all reflections included in the refinement: 0.2549
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No