Information card for entry 4316562

Structure parameters

• Formula: C48 H27 N4 O3 Re
• Calculated formula: C48 H27 N4 O3 Re
• SMILES: c12cnc3c(c4ccc5C(=c6ccc7=C(c8ccc(C=1c1ccccc1)n8[Re](c(c23)n45)(n67)(C#[O])(C#[O])C#[O])c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: N-Heterocyclic Carbene Embedded in an N-Confused Porphyrin Framework
• Authors of publication: Motoki Toganoh; Takayoshi Hihara; Hiroyuki Furuta
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 8182 - 8184
• a: 12.436 ± 0.014 Å
• b: 13.465 ± 0.009 Å
• c: 14.083 ± 0.016 Å
• α: 64.3 ± 0.06°
• β: 86.16 ± 0.08°
• γ: 63.52 ± 0.06°
• Cell volume: 1879 ± 4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.1026
• Residual factor for significantly intense reflections: 0.0816
• Weighted residual factors for significantly intense reflections: 0.2109
• Weighted residual factors for all reflections included in the refinement: 0.2492
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No