Information card for entry 4317915

Structure parameters

• Formula: C63 H44 Cl3 Co N5 O2 P
• Calculated formula: C63 H44 Cl3 Co N5 O2 P
• SMILES: [Co]123([P](c4ccccc4)(c4ccccc4)c4ccccc4)(n4c5=C(C6=[N]3C(=C(c3n2c(C(=C2[N]1=C(C(=c4cc5)c1ccccc1)C=C2)c1ccccc1)cc3)c1ccccc1)C=C6)c1ccccc1)N(=O)=O.ClC(Cl)Cl
• Title of publication: Structure and Photochemistry of Nitrocobalt(III) Tetraphenylporphyrin with Axial Triphenylphosphine in Toluene Solutions
• Authors of publication: Haruna Adachi; Hiroyuki Suzuki; Yoshio Miyazaki; Yasuhiro Iimura; Mikio Hoshino
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 2518 - 2524
• a: 24.641 ± 0.003 Å
• b: 9.6405 ± 0.0005 Å
• c: 21.724 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5160.6 ± 0.7 ų
• Cell temperature: 297.7 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for all reflections included in the refinement: 0.0616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No