Information card for entry 7223921

Structure parameters

• Formula: C16 H28 Mn N10 O10
• Calculated formula: C16 H28 Mn N10 O10
• SMILES: c1n(cc[n+]1Cc1nnn(c1)CC(=O)[O-])[Mn]([OH2])([OH2])(n1c[n+](cc1)Cc1cn(CC(=O)[O-])nn1)([OH2])[OH2].O.O
• Title of publication: Roles of temperature, solvent, M/L ratios and anion in preparing complexes containing a Himta ligand
• Authors of publication: Yu, Tiantian; Wang, Shimin; Li, Xuemin; Gao, Xiaoli; Zhou, Chunlin; Cheng, Jiajia; Li, Baojun; Li, Jinpeng; Chang, Junbiao; Hou, Hongwei; Liu, Zhongyi
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 8
• Pages of publication: 1350
• a: 7.8231 ± 0.0016 Å
• b: 9.0961 ± 0.0018 Å
• c: 9.2962 ± 0.0019 Å
• α: 94.66 ± 0.03°
• β: 107.53 ± 0.03°
• γ: 95.54 ± 0.03°
• Cell volume: 623.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0455
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No