Information card for entry 7201169

Structure parameters

• Formula: C51 H49 Br4 Cl3 N12
• Calculated formula: C51 H49 Br4 Cl3 N12
• SMILES: Brc1ccc(N=Nc2[nH]c(cc2)C(CC)(CC)c2[nH]c(N=Nc3ccc(Br)cc3)cc2)cc1.ClC(Cl)Cl
• Title of publication: Crystal engineering of 5,5′-bisdiazo-dipyrromethane with halogen⋯π synthons
• Authors of publication: Yin, Zhenming; Wang, Wuyan; Du, Miao; Wang, Xiuguang; Guo, Jianhua
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 11
• Pages of publication: 2441
• a: 12.2064 ± 0.0019 Å
• b: 14.77 ± 0.002 Å
• c: 17.428 ± 0.003 Å
• α: 97.289 ± 0.004°
• β: 103.462 ± 0.003°
• γ: 107.88 ± 0.003°
• Cell volume: 2840.6 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1717
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1565
• Weighted residual factors for all reflections included in the refinement: 0.2029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No