Information card for entry 7245911

Structure parameters

• Formula: C2 H7 Cl2 N5
• Calculated formula: C2 H7 Cl2 N5
• SMILES: [nH]1[nH+]c([nH+]c1N)N.[Cl-].[Cl-]
• Title of publication: A mixed-valence copper chloride coordination polymer composed of one-dimensional cationic and anionic substructures
• Authors of publication: Park, Hee Sun; Lee, Jae-Chang; Jung, Myung-Hwa; Lee, Yong-Min; Nam, Wonwoo; Hur, Nam Hwi
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 14.0559 ± 0.0003 Å
• b: 7.0932 ± 0.0002 Å
• c: 14.1687 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1412.64 ± 0.06 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No