Information card for entry 2242768

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 dihydrate
• Formula: C28 H35 N7 O2
• Calculated formula: C28 H35 N7 O2
• SMILES: c1(c(cc(cc1)N(C)C)C)c1[nH]c2cc(ccc2n1)c1[nH]c2cc(ccc2n1)N1CCN(CC1)C.O.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: 8.719 ± 0.0003 Å
• b: 12.0891 ± 0.0003 Å
• c: 24.6794 ± 0.0007 Å
• α: 90°
• β: 90.806 ± 0.003°
• γ: 90°
• Cell volume: 2601.07 ± 0.13 ų
• Cell temperature: 130 ± 0.1 K
• Ambient diffraction temperature: 130 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes