Information card for entry 2206012

Structure parameters

• Common name: [Fe(TPP)(4-MeHIm)~2~]2(K(222)Cl)
• Chemical name: (5-methyl-4H-imidazole)(5,10,15,20-tetraphenylporphyrinato)iron(II) bis[(222-cryptand)potassium(I)] dichloride
• Formula: C88 H112 Cl2 Fe K2 N12 O12
• Calculated formula: C88 H112 Cl2 Fe K2 N12 O12
• SMILES: c1cc2=C(c3ccc4C(=c5ccc6[n]5[Fe]5([n]7c[nH]c(c7)C)(n7c(=C6c6ccccc6)ccc7=C(c1[n]25)c1ccccc1)(n34)[n]1c[nH]c(c1)C)c1ccccc1)c1ccccc1.[K]1234567[N]89CC[O]1CC[O]2CC[N]3(CC[O]4CC[O]5CC8)CC[O]6CC[O]7CC9.[K]1234567[N]89CC[O]1CC[O]2CC[N]3(CC[O]4CC[O]5CC8)CC[O]6CC[O]7CC9.[Cl-].[Cl-]
• Title of publication: A cytochrome b model, [Fe(TPP)(4-MeHIm)~2~][K(222-cryptand)]~2~Cl~2~
• Authors of publication: Silvernail, Nathan J.; Noll, Bruce C.; Scheidt, W. Robert
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: m1201 - m1203
• a: 12.4441 ± 0.0002 Å
• b: 12.7433 ± 0.0002 Å
• c: 14.5723 ± 0.0002 Å
• α: 73.504 ± 0.001°
• β: 81.836 ± 0.001°
• γ: 85.061 ± 0.001°
• Cell volume: 2190.74 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes