Information card for entry 7112809

Structure parameters

• Formula: C64 H46 Fe2 N4 Sn
• Calculated formula: C64 H46 Fe2 N4 Sn
• SMILES: c12=C(c3ccc4=C(c5ccc6n5[Sn]5(n2c(=C(c2ccc(=C6c6ccccc6)[n]52)c2ccccc2)cc1)([n]34)([c]12[cH]3[Fe]4567891([cH]1[cH]4[cH]5[cH]6[cH]71)[cH]3[cH]8[cH]29)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)c1ccccc1)c1ccccc1
• Title of publication: Unexpected fluorescence properties in an axially sigma-bonded ferrocenyl-containing porphyrin.
• Authors of publication: Solntsev, Pavlo V.; Sabin, Jared R.; Dammer, Samantha J.; Gerasimchuk, Nikolay N.; Nemykin, Victor N.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 35
• Pages of publication: 6581 - 6583
• a: 10.7368 ± 0.001 Å
• b: 11.2881 ± 0.001 Å
• c: 12.1733 ± 0.0011 Å
• α: 101.657 ± 0.001°
• β: 108.082 ± 0.001°
• γ: 115.058 ± 0.001°
• Cell volume: 1171.36 ± 0.19 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0485
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for all reflections: 0.1059
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9889
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No