Information card for entry 7226697

Structure parameters

• Formula: C44 H32 Br8 Ca3 N4 O22
• Calculated formula: C44 H32 Br8 Ca3 N4 O22
• SMILES: C(=O)(c1c(cc(C(=O)[O-])c(c1)Br)Br)[O-].c1(cc(C(=O)[O-])c(cc1C(=O)[O-])Br)Br.C(=O)([O-])c1c(Br)cc(C(=O)[O-])c(Br)c1.[nH+]1cn(cc1)c1ccc(n2c[nH+]cc2)cc1.[O-]C(=O)c1c(Br)cc(C(=O)[O-])c(Br)c1.O.[Ca+2].[Ca+2].O.O.O.[Ca+2].O.O
• Title of publication: Four calcium(ii) coordination polymers based on 2,5-dibromoterephthalic acid and different N-donor organic species: syntheses, structures, topologies, and luminescence properties
• Authors of publication: Sun, Yuexin; Sun, Yayong; Zheng, Hao; Wang, Hongli; Han, Yi; Yang, Yu; Wang, Lei
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 44
• Pages of publication: 8664
• a: 10.0545 ± 0.0006 Å
• b: 11.5943 ± 0.0006 Å
• c: 12.401 ± 0.0007 Å
• α: 74.417 ± 0.005°
• β: 84.716 ± 0.005°
• γ: 83.3 ± 0.005°
• Cell volume: 1380.21 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No