Information card for entry 4348383

Structure parameters

• Chemical name: [bis(mu-adenine-kN3:kN9)diaquabis(mu-formato-kO:kO)bisformatodinickel(II)]-adeninium formate-formic acid (1/2/2)
• Formula: C28 H36 N20 Ni2 O18
• Calculated formula: C28 H36 N20 Ni2 O18
• SMILES: C(=O)O[Ni]123([O](C=O)[Ni]([O]1C=O)(OC=O)(n1cnc(c4c1[n]3c[nH]4)N)([n]1c3c(c(ncn23)N)[nH]c1)[OH2])[OH2].C(=O)[O-].C(=O)O.c1[nH+]c(c2c(n1)[nH]cn2)N.C(=O)[O-].C(=O)O.c1[nH+]c(c2c(n1)[nH]cn2)N
• Title of publication: Towards multicomponent MOFs via solvent-free synthesis under conventional oven and microwave assisted heating
• Authors of publication: Lanchas, Mónica; Arcediano, Sandra; Beobide, Garikoitz; Castillo, Oscar; Luque, Antonio; Pérez-Yáñez, Sonia
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 5
• Pages of publication: 425
• a: 7.1579 ± 0.0004 Å
• b: 12.8195 ± 0.0007 Å
• c: 13.0602 ± 0.0007 Å
• α: 114.763 ± 0.005°
• β: 100.349 ± 0.005°
• γ: 100.859 ± 0.005°
• Cell volume: 1022.83 ± 0.12 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: 0.0543
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No