Information card for entry 4337177

Structure parameters

• Formula: C102 H96 Cu4 I4 N4 O2 P4
• Calculated formula: C94 H80 Cu4 I4 N4 P4
• SMILES: c1(ccccc1)[P]1(c2ccccc2)Cc2[nH]c(cc2)C(c2ccccc2)(c2ccccc2)c2[nH]c(cc2)C[P](c2ccccc2)(c2ccccc2)[Cu]23[I]4[Cu]51[I]1[Cu]6([I]3[Cu]14[P](Cc1[nH]c(C(c3[nH]c(C[P]6(c4ccccc4)c4ccccc4)cc3)(c3ccccc3)c3ccccc3)cc1)(c1ccccc1)c1ccccc1)[I]25
• 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: 17.3607 ± 0.0015 Å
• b: 12.7387 ± 0.0011 Å
• c: 22.6008 ± 0.0018 Å
• α: 90°
• β: 104.827 ± 0.002°
• γ: 90°
• Cell volume: 4831.8 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No