Information card for entry 7022512

Structure parameters

• Formula: C76 H58 Fe N4
• Calculated formula: C76 H57.5 Fe N4
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)c1ccc(C#Cc2cc3nc2=C(c2ccccc2)c2[nH]c(cc2)C(=c2nc(cc2)C(=c2[nH]c(=C3c3ccccc3)cc2)c2ccccc2)c2ccccc2)cc1)[cH]1[cH]5[cH]6[cH]7[cH]81.Cc1ccccc1.Cc1ccccc1
• Title of publication: β-Substituted ferrocenyl porphyrins: synthesis, structure, and properties.
• Authors of publication: Sharma, Rekha; Gautam, Prabhat; Mobin, Shaikh M.; Misra, Rajneesh
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 15
• Pages of publication: 5539 - 5545
• a: 15.9593 ± 0.0006 Å
• b: 18.1543 ± 0.0006 Å
• c: 21.9026 ± 0.0006 Å
• α: 67.58 ± 0.003°
• β: 85.727 ± 0.002°
• γ: 76.999 ± 0.003°
• Cell volume: 5715.4 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1051
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1431
• Weighted residual factors for all reflections included in the refinement: 0.1741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No