Information card for entry 1551339

Structure parameters

• Formula: C508 H592 N64 O163 P32
• Calculated formula: C454 H427 N64 O163 P32
• SMILES: O(C(C)(C)C)C(=O)NCc1c2nc(cc(c2ccc1)OCP(=O)(OCC)[O-])C(=O)Nc1c2nc(cc(c2ccc1)OCP(=O)(OCC)OCC)C(=O)NCc1c2nc(C(=O)Nc3c4nc(cc(c4ccc3)OCP(=O)(OC)OCC)C(=O)NCc3c4nc(cc(c4ccc3)OCP(=O)(OCC)OCC)C(=O)Nc3c4nc(cc(c4ccc3)OCP(=O)(OCC)[O-])C(=O)NCc3c4nc(cc(c4ccc3)OCP(=O)([O-])OCC)C(=O)Nc3c4nc(C(=O)NCc5c6nc(cc(OCP(=O)(OCC)OCC)c6ccc5)C(=O)Nc5c6nc(cc(c6ccc5)OCP(=O)(OC)[O-])C(=O)NCc5c6nc(cc(OCP(=O)(OCC)OC)c6ccc5)C(=O)Nc5c6nc(cc(c6ccc5)OCP(=O)(O)[O-])C(=O)NCc5c6nc(cc(c6ccc5)OCP(=O)(O)[O-])C(=O)Nc5c6nc(C(=O)NCc7c8nc(cc(c8ccc7)OCP(=O)(OC)OC)C(=O)Nc7c8nc(cc(c8ccc7)OCP(=O)(OC)OC)C(=O)NCc7c8nc(cc(OCP(=O)(O)[O-])c8ccc7)C(=O)Nc7c8nc(C(=O)NCc9c%10nc(cc(c%10ccc9)OCP(=O)(O)[O-])C(=O)Nc9c%10nc(C(=O)NCc%11c%12nc(cc(c%12ccc%11)OCP(=O)(O)[O-])C(=O)Nc%11c%12nc(C(=O)NCc%13c%14nc(cc(OCP(=O)(OC)OCC)c%14ccc%13)C(=O)Nc%13c%14nc(C(=O)NCc%15c%16nc(cc(OCP(=O)(OCC)OC)c%16ccc%15)C(=O)Nc%15c%16nc(C(=O)NCc%17c%18nc(cc(OCP(=O)(OCC)OCC)c%18ccc%17)C(=O)Nc%17c%18nc(C(=O)NCc%19c%20nc(C(=O)Nc%21c%22nc(C(=O)NCc%23c%24nc(C(=O)Nc%25c%26nc(cc(c%26ccc%25)OCP(=O)(OCC)OCC)C(=O)OCc%25ccccc%25)cc(c%24ccc%23)OCP(=O)(OCC)OCC)cc(c%22ccc%21)OCP(=O)(OC)OCC)cc(c%20ccc%19)OCP(=O)(OCC)OCC)cc(OCP(=O)(OCC)OCC)c%18ccc%17)cc(c%16ccc%15)OCP(=O)(OCC)OCC)cc(OCP(=O)(O)[O-])c%14ccc%13)cc(OCP(=O)([O-])OCC)c%12ccc%11)cc(OCP(=O)([O-])OCC)c%10ccc9)cc(c8ccc7)OCP(=O)(OCC)OCC)cc(c6ccc5)OCP(=O)(O)[O-])cc(c4ccc3)OCP(=O)(OC)[O-])cc(OCP(=O)(OCC)OC)c2ccc1
• Title of publication: Single helically folded aromatic oligoamides that mimic the charge surface of double-stranded B-DNA
• Authors of publication: Krzysztof Ziach; Celine Chollet; Vincent Parissi; Panchami Prabhakaran; Mathieu Marchivie; Valentina Corvaglia; Partha Pratim Bose; Katta Laxmi-Reddy; Frederic Godde; Jean-Marie Schmitter; Stephane Chaignepain; Philippe Pourquier; Ivan Huc
• Journal of publication: Nature Chemistry
• Year of publication: 2018
• Journal volume: 10
• Pages of publication: 511 - 518
• a: 26.415 ± 0.017 Å
• b: 28.192 ± 0.014 Å
• c: 42.64 ± 0.02 Å
• α: 85.65 ± 0.011°
• β: 75.41 ± 0.02°
• γ: 75.48 ± 0.05°
• Cell volume: 29745 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.2616
• Residual factor for significantly intense reflections: 0.2081
• Weighted residual factors for significantly intense reflections: 0.4845
• Weighted residual factors for all reflections included in the refinement: 0.5207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.691
• Diffraction radiation wavelength: 0.81 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No