Information card for entry 7060816

Structure parameters

• Common name: VP-003
• Formula: C7 H8 I N O
• Calculated formula: C7 H8 I N O
• SMILES: Ic1[nH]cc(c1C)C(=O)C
• Title of publication: Synthesis of model bacteriochlorophylls containing substituents of native rings A, C and E
• Authors of publication: Chung, Duy T. M.; Tran, Phuong Vy; Chau Nguyen, Khiem; Wang, Pengzhi; Lindsey, Jonathan S.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 30
• Pages of publication: 13302 - 13316
• a: 8.8097 ± 0.0005 Å
• b: 12.6229 ± 0.0008 Å
• c: 14.4382 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1605.59 ± 0.17 ų
• Cell temperature: 108 ± 2 K
• Ambient diffraction temperature: 108 ± 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: 0.031
• Residual factor for significantly intense reflections: 0.0198
• Weighted residual factors for significantly intense reflections: 0.0388
• Weighted residual factors for all reflections included in the refinement: 0.0415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No