Crystallography Open Database

Information card for entry 1543334

Preview

Coordinates	1543334.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H66 O12
Calculated formula	C64 H66 O12
SMILES	C1[C@@H]([C@H](COc2cccc(C#Cc3c(C#Cc4c(C#Cc5cccc(c5)O1)cccc4)cccc3)c2)OC(=O)[C@]12CC[C@](C(=O)O2)(C)C1(C)C)OC(=O)[C@]12CC[C@](C(=O)O2)(C)C1(C)C.C1CCCCO1.C1CCCCO1
Title of publication	Stapled helical o-OPE foldamers as new circularly polarized luminescence emitters based on carbophilic interactions with Ag(i)-sensitivity
Authors of publication	Morcillo, Sara P.; Miguel, Delia; Álvarez de Cienfuegos, Luis; Justicia, José; Abbate, Sergio; Castiglioni, Ettore; Bour, Christophe; Ribagorda, María; Cárdenas, Diego J.; Paredes, José Manuel; Crovetto, Luis; Choquesillo-Lazarte, Duane; Mota, Antonio J.; Carreño, M. Carmen; Longhi, Giovanna; Cuerva, Juan M.
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	9
Pages of publication	5663
a	13.2027 ± 0.0005 Å
b	11.5719 ± 0.0005 Å
c	18.2672 ± 0.0008 Å
α	90°
β	96.299 ± 0.002°
γ	90°
Cell volume	2774 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0412
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0873
Weighted residual factors for all reflections included in the refinement	0.0915
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
186339 (current)	2016-09-10	cif/ Updating files of 1543334 Original log message: Adding full bibliography for 1543334.cif.	1543334.cif
183000	2016-05-18	cif/ Adding structures of 1543334 via cif-deposit CGI script.	1543334.cif