Crystallography Open Database

Information card for entry 1551340

Preview

Coordinates	1551340.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C140 H168 N16 O39 P8
Calculated formula	C140 H168 N16 O39 P8
SMILES	O(C(=O)NCc1c2nc(cc(OCP(=O)(OCC)OCC)c2ccc1)C(=O)Nc1c2nc(C(=O)NCc3c4nc(cc(OCP(=O)(OCC)OCC)c4ccc3)C(=O)Nc3c4nc(C(=O)NCc5cccc6c5nc(cc6OCP(=O)(OCC)OCC)C(=O)Nc5c6nc(C(=O)NCc7c8nc(C(=O)Nc9c%10nc(ccc%10c(cc9)CCP(=O)(OCC)OCC)C(=O)OCc9ccccc9)cc(OCP(=O)(OCC)OCC)c8ccc7)ccc6c(cc5)CCP(=O)(OCC)OCC)ccc4c(cc3)CCP(=O)(OCC)OCC)ccc2c(CCP(=O)(OCC)OCC)cc1)C(C)(C)C
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	17.006 ± 0.003 Å
b	20.157 ± 0.004 Å
c	24.463 ± 0.005 Å
α	75.85 ± 0.03°
β	69.66 ± 0.03°
γ	85.93 ± 0.03°
Cell volume	7623 ± 3 Å³
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	0.1456
Residual factor for significantly intense reflections	0.1245
Weighted residual factors for significantly intense reflections	0.3044
Weighted residual factors for all reflections included in the refinement	0.3189
Goodness-of-fit parameter for all reflections included in the refinement	1.259
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
215837 (current)	2019-06-11	cif/ Adding structures of 1551340 via cif-deposit CGI script.	1551340.cif