Crystallography Open Database

Information card for entry 1550711

Preview

Coordinates	1550711.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C206.75 H280 N42 O42.75 Rb Si8
Calculated formula	C206.75 H280 N42 O42.75 Rb Si8
SMILES	[Rb]([O]=c1[nH]c(nc2n(c(nc12)c1ccccc1)[C@@H]1O[C@@H]([C@H]2OC(O[C@@H]12)(C)C)CO[Si](C)(C)C(C)(C)C)N)([O]=c1[nH]c(nc2n(c(nc12)c1ccccc1)[C@@H]1O[C@@H]([C@H]2OC(O[C@@H]12)(C)C)CO[Si](C)(C)C(C)(C)C)N)([O]=c1[nH]c(nc2n(c(nc12)c1ccccc1)[C@@H]1O[C@@H]([C@H]2OC(O[C@@H]12)(C)C)CO[Si](C)(C)C(C)(C)C)N)([O]=c1[nH]c(nc2n(c(nc12)c1ccccc1)[C@@H]1O[C@@H]([C@H]2OC(O[C@@H]12)(C)C)CO[Si](C)(C)C(C)(C)C)N)([O]=c1[nH]c(nc2n(c(nc12)c1ccccc1)[C@@H]1O[C@@H]([C@H]2OC(O[C@@H]12)(C)C)CO[Si](C)(C)C(C)(C)C)N)([O]=c1[nH]c(nc2n(c(nc12)c1ccccc1)[C@@H]1O[C@@H]([C@H]2OC(O[C@@H]12)(C)C)CO[Si](C)(C)C(C)(C)C)N)([O]=c1[nH]c(nc2n(c(nc12)c1ccccc1)[C@@H]1O[C@@H]([C@H]2OC(O[C@@H]12)(C)C)CO[Si](C)(C)C(C)(C)C)N)([O]=c1[nH]c(nc2n(c(nc12)c1ccccc1)[C@@H]1O[C@@H]([C@H]2OC(O[C@@H]12)(C)C)CO[Si](C)(C)C(C)(C)C)N).OC.OC.OC.N#CC.N#CC
Title of publication	Construction of cross-layer linked G-octamer via conformational control: stable G-quadruplex in H-bond competitive solvent
Authors of publication	Shi, Xiaodong; He, Ying; Zhang, Yanbin; Wojtas, Lukasz; Ahkmedov, Novruz G.; Thai, David; Wang, Heng; Li, Xiaopeng; Guo, Hao
Journal of publication	Chemical Science
Year of publication	2019
a	43.381 ± 0.009 Å
b	43.722 ± 0.009 Å
c	14.181 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	26897 ± 10 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.1701
Residual factor for significantly intense reflections	0.1474
Weighted residual factors for significantly intense reflections	0.3511
Weighted residual factors for all reflections included in the refinement	0.3615
Goodness-of-fit parameter for all reflections included in the refinement	2.384
Diffraction radiation wavelength	0.41328 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
214026 (current)	2019-03-07	cif/ Adding structures of 1550706, 1550707, 1550708, 1550709, 1550710, 1550711, 1550712 via cif-deposit CGI script.	1550711.cif