Information card for entry 4337173

Structure parameters

• Formula: C60 H54 Cu2 I2 N2 P4
• Calculated formula: C60 H54 Cu2 I2 N2 P4
• SMILES: c1(ccccc1)[P]1(c2ccccc2)Cc2ccc(C[P](c3ccccc3)(c3ccccc3)[Cu]34[P](c5ccccc5)(c5ccccc5)Cc5ccc(C[P](c6ccccc6)(c6ccccc6)[Cu]1([I]3)[I]4)[nH]5)[nH]2
• Title of publication: Structural Diversity of Copper(I) Complexes Formed by Pyrrole- and Dipyrrolylmethane-Based Diphosphine Ligands with Cu-X···HN Hydrogen Bonds.
• Authors of publication: Kumar, Shanish; Mani, Ganesan; Dutta, Debodyuti; Mishra, Sabyashachi
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 2
• Pages of publication: 700 - 709
• a: 11.9315 ± 0.0004 Å
• b: 21.6633 ± 0.0008 Å
• c: 22.2219 ± 0.0008 Å
• α: 90°
• β: 103.446 ± 0.001°
• γ: 90°
• Cell volume: 5586.4 ± 0.3 ų
• Cell temperature: 293 ± 2 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: 0.1011
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No