Information card for entry 7218092

Structure parameters

• Formula: C48 H52 Cu2 Mo8 N12 O32
• Calculated formula: C48 H46 Cu2 Mo8 N12 O32
• SMILES: c1cn2c3c4cccc[n]4[Cu]4([n]13)([n]1c(c3[n]4ccn3Cc3ccc(Cn4cc[n]5c4c4cccc[n]4[Cu]45([n]5c(c6[n]4ccn6Cc4ccc(C2)cc4)cccc5)[OH2])cc3)cccc1)[OH2].O=[Mo]1234O[Mo]56(O[Mo]78([O]9[Mo]%10%11%12(=O)O[Mo]%13%14(O[Mo]%15([O]1[Mo](O5)(=O)(=O)([O]%10%15)[O]468%12)(=O)(=O)[O]3%11%14[Mo]9(=O)(O%13)(=O)[O]27)(=O)=O)(=O)=O)(=O)=O.O.O.O.O
• Title of publication: Supramolecular interactions mediated conformational modulation of flexible linker leading to the isolation of a metallo-macrocycle in a polyoxometalate matrix: Hirshfeld surfaces and 2D fingerprint plots
• Authors of publication: Tripuramallu, Bharat Kumar; Manna, Paulami; Das, Samar K.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 44
• Pages of publication: 10300
• a: 13.6251 ± 0.0014 Å
• b: 14.7386 ± 0.0015 Å
• c: 16.4916 ± 0.0017 Å
• α: 90°
• β: 95.699 ± 0.002°
• γ: 90°
• Cell volume: 3295.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0914
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.1472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No