Information card for entry 7201171

Structure parameters

• Formula: C54 H56 I4 N12 O2
• Calculated formula: C54 H56 I4 N12 O2
• SMILES: Ic1ccc(N=Nc2[nH]c(cc2)C(CC)(CC)c2[nH]c(N=Nc3ccc(I)cc3)cc2)cc1.O=C(OCC)C
• 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: 18.212 ± 0.004 Å
• b: 20.863 ± 0.004 Å
• c: 29.126 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11067 ± 4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• 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: 0.0894
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.1516
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No