Information card for entry 4115445

Structure parameters

• Common name: 00240
• Formula: C76 H85 Fe N4 O5
• Calculated formula: C76 H85 Fe N4 O5
• SMILES: [Fe]123n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4cc5)c1cc(C(C)(C)C)cc4C(C)(C)c5cc(C(C)(C)C)cc(C(=O)O)c5Oc14)cc2)c1c(cc(cc1C)C)C)cc3)c1c(cc(cc1C)C)C)cc6)c1c(cc(cc1C)C)C.O.O.CCCCC
• Title of publication: "Hangman" Porphyrins for the Assembly of a Model Heme Water Channel
• Authors of publication: Chen-Yu Yeh; Christopher J. Chang; Daniel G. Nocera
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 1513 - 1514
• a: 13.348 ± 0.001 Å
• b: 15.716 ± 0.002 Å
• c: 17.509 ± 0.002 Å
• α: 70.287 ± 0.001°
• β: 84.608 ± 0.001°
• γ: 69.442 ± 0.001°
• Cell volume: 3236.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1251
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No