Information card for entry 7101525

Structure parameters

• Common name: (bis(4-cyanopyridine)(2,8,12,18-tetrabutyl-3,7,13,17- tetramethyl-5,15-diazaporphyrinate-\/Yk$4!N))iron(iii)perchlorate dichloromethane solvate
• Chemical name: [bis(4-cyanopyridine)(2,8,12,18-tetrabutyl- 3,7,13,17-tetramethyl- 5,15-diazaporphyrinate-\/Yk^4^N)]iron(III)perchlorate dichloromethane solvate
• Formula: C51 H60 Cl3 Fe N10 O4
• Calculated formula: C51 H60 Cl3 Fe N10 O4
• SMILES: [Fe]123(n4c5N=C6[N]3=C(C=C3N2C(=NC2=[N]1C(=Cc4c(c5C)CCCC)C(=C2C)CCCC)C(=C3CCCC)C)C(=C6C)CCCC)([n]1ccc(cc1)C#N)[n]1ccc(cc1)C#N.Cl(=O)(=O)(=O)[O-].ClCCl
• Title of publication: An Isocyanide Probe for Heme Electronic Structure: Bis(tert-butyIisocyanide) Complex of Diazaporphyrin Showing a Unique (dxy)2(dxz dyz)3 Ground State
• Authors of publication: Yoshiki Ohgo; Saburo Neya; Hidehiro Uekusa; Mikio Nakamura
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 44
• a: 12.935 ± 0.004 Å
• b: 14.355 ± 0.006 Å
• c: 15.946 ± 0.006 Å
• α: 94.668 ± 0.008°
• β: 109.913 ± 0.009°
• γ: 109.878 ± 0.009°
• Cell volume: 2552.1 ± 1.7 ų
• Cell temperature: 80 K
• Ambient diffraction temperature: 80 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0886
• Residual factor for significantly intense reflections: 0.0758
• Weighted residual factors for significantly intense reflections: 0.2436
• Weighted residual factors for all reflections included in the refinement: 0.2634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No