Information card for entry 2242769

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>,3-Trimethyl-4-[6-(4-methylpiperazin-1-yl)-1<i>H</i>,3'<i>H</i>-[2,5'-bibenzo[<i>d</i>]imidazol]-2'-yl]aniline monohydrate
• Formula: C28 H33 N7 O
• Calculated formula: C28 H33 N7 O
• SMILES: c1(c(cc(cc1)N(C)C)C)c1nc2cc(ccc2[nH]1)c1nc2cc(ccc2[nH]1)N1CCN(CC1)C.O
• Title of publication: Structures of the hydrate and dihydrate forms of the DNA-binding radioprotector methylproamine
• Authors of publication: White, Jonathan Michael; Brydon, Samuel Charles; Fellowes, Thomas
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 12
• Pages of publication: 1903 - 1907
• a: 9.875 ± 0.0001 Å
• b: 22.6561 ± 0.0003 Å
• c: 11.7917 ± 0.0001 Å
• α: 90°
• β: 101.188 ± 0.001°
• γ: 90°
• Cell volume: 2588.01 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1371
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes