Information card for entry 4512525

Structure parameters

• Formula: C30 H30 N14 O12 Zn2
• Calculated formula: C30 H30 N14 O12 Zn2
• SMILES: CO.c12c3c(N)nc[n]1[Zn]14([N](CCn2cn3)=Cc2c([O]1[Zn]13([n]5cnc(c6c5n(cn6)CC[N]3=Cc3c([O]41)cccc3)N)ON(=O)=O)cccc2)ON(=O)=O.O.CO.O
• Title of publication: Imine Component Based Modified Adenine Nucleobase‒Metal Frameworks
• Authors of publication: Pratibha,; Verma, Sandeep
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 1
• Pages of publication: 510
• a: 8.95 ± 0.005 Å
• b: 10.672 ± 0.005 Å
• c: 11.648 ± 0.005 Å
• α: 116.158 ± 0.005°
• β: 93.181 ± 0.005°
• γ: 104.923 ± 0.005°
• Cell volume: 946.4 ± 0.8 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: 0.0875
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1729
• Weighted residual factors for all reflections included in the refinement: 0.2377
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No