Information card for entry 2108583

Structure parameters

• Formula: C30 H44 N30 O32 V10
• Calculated formula: C30 H44 N30 O32 V10
• SMILES: c12c(nc[nH+]c1N)[nH]cn2.O.O.[O]1[V]2345[O]6[V]789(O[V]%10%11%12(=O)O[V]%13%14%15([O]3[V]3%16%17(O[V]%18%19(=O)(O[V]%20%216(=O)[O]7[V]6(O%11)(O[V](O%18)([O]4%16%19%206)(O%17)(=O)O%21)(O%133)[O]58%12%14[V]1(O%10)(O9)(=O)O%15)O2)=O)=O)=O.c12c([nH+]cnc1[nH]cn2)N.c12c(nc[nH+]c1N)[nH]cn2.O.O.Nc1[nH+]cnc2[nH]cnc12.c12c([nH]cn2)nc[nH+]c1N.c12c(nc[nH+]c1N)[nH]cn2
• Title of publication: Crystal engineering of an adenine‒decavanadate molecular device towards label-free chemical sensing and biological screening
• Authors of publication: Sedghiniya, Sima; Soleimannejad, Janet; Jahani, Zohreh; Davoodi, Jamshid; Janczak, Jan
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 1
• a: 11.3756 ± 0.0003 Å
• b: 11.5611 ± 0.0003 Å
• c: 14.0894 ± 0.0004 Å
• α: 73.533 ± 0.002°
• β: 67.176 ± 0.003°
• γ: 60.845 ± 0.003°
• Cell volume: 1481.18 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes