Information card for entry 7227109

Structure parameters

• Formula: C13 H23 Br2 N7 O4 Zn
• Calculated formula: C13 H23 Br2 N7 O4 Zn
• SMILES: [Br-].[Br-].[Zn]1234[n]5c(cccc5C(C)=[N]3NC(=[O]4)N)C(C)=[N]1NC(=[O]2)N.OC.OC
• Title of publication: Effect of solvent, temperature and pressure on the stability of chiral and perovskite metal formate frameworks of [NH2NH3][M(HCOO)3] (M = Mn, Fe, Zn).
• Authors of publication: Mączka, Mirosław; Pasińska, Katarzyna; Ptak, Maciej; Paraguassu, Waldeci; da Silva, Tercio Almeida; Sieradzki, Adam; Pikul, Adam
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 46
• Pages of publication: 31653 - 31663
• a: 11.1965 ± 0.0004 Å
• b: 13.5143 ± 0.0005 Å
• c: 12.9627 ± 0.0005 Å
• α: 90°
• β: 95.488 ± 0.003°
• γ: 90°
• Cell volume: 1952.43 ± 0.13 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for significantly intense reflections: 1.75
• Goodness-of-fit parameter for all reflections included in the refinement: 1.65
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No