Information card for entry 2022274

Structure parameters

• Common name: Mo6O19.H2TCPP.5H2O
• Chemical name: 5,10,15,20-Tetrakis(4-carboxyphenyl)-21<i>H</i>,22<i>H</i>,23<i>H</i>, \24<i>H</i>-porphine(2+) hexamolybdate(VI) pentahydrate
• Formula: C48 H42 Mo6 N4 O32
• Calculated formula: C48 H41 Mo6 N4 O32
• SMILES: O=C(O)c1ccc(C2=c3ccc([nH+]3)C(=c3ccc(=C(c4[nH+]c(=C(c5[nH]c2cc5)c2ccc(C(=O)O)cc2)cc4)c2ccc(C(=O)O)cc2)[nH]3)c2ccc(C(=O)O)cc2)cc1.O=[Mo]1234O[Mo]567(=O)O[Mo]89(O[Mo]%10%11(O[Mo]%12(=O)(O1)(O5)[O]268%10[Mo](=O)(O7)(O%12)(O9)O%11)(O3)=O)(O4)=O.O.O.O.O.O
• Title of publication: Crystal structure and photophysical properties of a novel polyoxomolybdate porphyrin
• Authors of publication: Chen, Wen-Tong
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 12
• a: 19.3159 ± 0.0008 Å
• b: 15.0183 ± 0.0005 Å
• c: 19.6537 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5701.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 58
• Hermann-Mauguin space group symbol: P n n m
• Hall space group symbol: -P 2 2n
• Residual factor for all reflections: 0.2046
• Residual factor for significantly intense reflections: 0.0922
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.1748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes