Information card for entry 4317430

Structure parameters

• Formula: C72 H88 Cl2 N8 O Zr2
• Calculated formula: C72 H88 Cl2 N8 O Zr2
• SMILES: [Zr]12345([Cl][Zr]678([Cl]1)(O2)[n]1c2=Cc9n6c(C=c6[n]8c(C=c8n7c(=Cc1c(c2CC)CC)c(c8CC)CC)c(c6CC)CC)c(c9CC)CC)n1c2=Cc6[n]3c(=Cc3n5c(C=c5[n]4c(C=c1c(c2CC)CC)c(c5CC)CC)c(c3CC)CC)c(c6CC)CC
• Title of publication: High-Vacuum Pyrolysis of Zr(2,3,7,8,12,13,17,18-Octaethylporphyrin)(PhC\τbCPh) as a Route to Novel Zr Species: X-ray Structure of a Hetero-Triply Bridged Species, [(OEP)Zr(μ-Cl)]2(μ-O)
• Authors of publication: James P. Collman; Roman Boulatov; Geoffrey B. Jameson; Vipin Narang
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 416 - 420
• a: 18.836 ± 0.004 Å
• b: 15.084 ± 0.004 Å
• c: 23.17 ± 0.005 Å
• α: 90°
• β: 100.016 ± 0.005°
• γ: 90°
• Cell volume: 6483 ± 3 ų
• Cell temperature: 177 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1474
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1382
• Weighted residual factors for all reflections included in the refinement: 0.1593
• Goodness-of-fit parameter for all reflections included in the refinement: 0.712
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No