Information card for entry 1505478

Structure parameters

• Common name: Heptaphyrin
• Formula: C77 H38 F27 N4 O8 S3
• Calculated formula: C77 H38 F27 N4 O8 S3
• SMILES: n1c2ccc1C(=c1[nH]c(cc1)C(=c1[nH+]c(cc1)=C(c1nc(cc1)=C(c1sc(cc1)c1sc(cc1)c1sc(cc1)C=2c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.FC(F)(F)C(=O)[O-].C(C(=O)[O-])(F)(F)F.C(=O)(C(F)(F)F)[O-].C(C(=O)[O-])(F)(F)F
• Title of publication: One-pot synthesis of oxidized and reduced heptaphyrins with unusual TFA binding.
• Authors of publication: Gokulnath, Sabapathi; Prabhuraja, Viswanathan; Chandrashekar, Tavarekere K.
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 17
• Pages of publication: 3355 - 3357
• a: 18.373 ± 0.004 Å
• b: 20.15 ± 0.004 Å
• c: 24.444 ± 0.005 Å
• α: 90°
• β: 96.11 ± 0.03°
• γ: 90°
• Cell volume: 8998 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1397
• Residual factor for significantly intense reflections: 0.0942
• Weighted residual factors for significantly intense reflections: 0.2419
• Weighted residual factors for all reflections included in the refinement: 0.2639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No