Information card for entry 7045246

Structure parameters

• Formula: C42 H33 N6 Nb O16
• Calculated formula: C42 H33 N6 Nb O16
• SMILES: C1(=O)C(=O)O[Nb]23(=O)(O1)(OC(=O)C(=O)O2)OC(=O)C(=O)O3.c1ccc2c(c3c(ccc[nH+]3)cc2)n1.c1ccc2c(c3c(ccc[nH+]3)cc2)n1.c1ccc2c(c3c(ccc[nH+]3)cc2)n1.O.O.O
• Title of publication: Photochromism in oxalatoniobates.
• Authors of publication: Shmakova, Alexandra A.; Glebov, Eugeniy M.; Korolev, Valeri V.; Stass, Dmitri V.; Benassi, Enrico; Abramov, Pavel A.; Sokolov, Maxim N.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 7
• Pages of publication: 2247 - 2255
• a: 11.5308 ± 0.0003 Å
• b: 18.3361 ± 0.0004 Å
• c: 18.4899 ± 0.0004 Å
• α: 90°
• β: 94.233 ± 0.002°
• γ: 90°
• Cell volume: 3898.65 ± 0.16 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No