Information card for entry 7105512

Structure parameters

• Formula: C95 H124 Ir N4 Na3 O42 S4
• Calculated formula: C95 H108 Ir N4 Na3 O42 S4
• SMILES: C1(c2ccc3=C(c4ccc5n4[Ir]4([n]23)([n]2c(=C5c3ccc(S(=O)(=O)[O-])cc3)ccc2C(=c2n4c=1cc2)c1ccc(cc1)S(=O)(=O)[O-])([OH2])[OH2])c1ccc(cc1)S(=O)(=O)[O-])c1ccc(S(=O)(=O)[O-])cc1.O.O.[O]12CC[O]3CC[O]4CC[O]5CC[O]6CC[O](c7ccccc17)[Na]23456[OH2].[O]12CC[O]3CC[O]4CC[O]5CC[O]6CC[O](c7ccccc17)[Na]23456[OH2].[O]12CC[O]3CC[O]4CC[O]5CC[O]6CC[O](c7ccccc17)[Na]23456[OH2].C(=O)(C)C.O.O.O.O
• Title of publication: A water-soluble iridium(iii) porphyrin
• Authors of publication: Kanemitsu, Hironobu; Harada, Ryosuke; Ogo, Seiji
• Journal of publication: Chemical Communications
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 18
• Pages of publication: 3083 - 3085
• a: 11.3402 ± 0.0017 Å
• b: 16.194 ± 0.003 Å
• c: 16.249 ± 0.003 Å
• α: 110.322 ± 0.0017°
• β: 92.39 ± 0.0011°
• γ: 109.634 ± 0.0013°
• Cell volume: 2592.9 ± 0.8 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No