Information card for entry 4108809

Structure parameters

• Formula: C41 H29 N2 P Pd S
• Calculated formula: C41 H29 N2 P Pd S
• SMILES: [Pd]123[S]4C5=C(c6n2c(C=C2[P]1(C(C1=C2CCC1)=Cc1n3c(C(=C4C=C5)c2ccccc2)cc1)c1ccccc1)cc6)c1ccccc1
• Title of publication: Redox-Coupled Complexation of 23-Phospha-21-thiaporphyrin with Group 10 Metals: A Convenient Access to Stable Core-Modified Isophlorin-Metal Complexes
• Authors of publication: Yoshihiro Matano; Takashi Nakabuchi; Shinya Fujishige; Haruyuki Nakano; Hiroshi Imahori
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 16446 - 16447
• a: 9.352 ± 0.003 Å
• b: 17.763 ± 0.005 Å
• c: 18.934 ± 0.006 Å
• α: 90°
• β: 102.44 ± 0.005°
• γ: 90°
• Cell volume: 3071.5 ± 1.6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0636
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No