Crystallography Open Database

Information card for entry 1513445

Preview

Coordinates	1513445.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2011mg01mcf01
Formula	C70 H78 N2
Calculated formula	C70 H78 N2
SMILES	CC(C1=C=C(C#Cc2cccc(n2)C#CC(=C=C(C#CC#CC(=C=C(C#Cc2nc(C#CC(=C=C(C#CC#C1)C(C)(C)C)C(C)(C)C)ccc2)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C
Title of publication	Preparation and Characterization of a Halogen-Bonded Shape-Persistent Chiral Alleno-acetylenic Inclusion Complex.
Authors of publication	Castro-Fernández, Silvia; Lahoz, Inmaculada R.; Llamas-Saiz, Antonio L; Alonso-Gómez, José Lorenzo; Cid, María-Magdalena; Navarro-Vázquez, Armando
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	4
Pages of publication	1136 - 1139
a	33.2464 ± 0.0015 Å
b	6.863 ± 0.0005 Å
c	31.448 ± 0.002 Å
α	90°
β	109.185 ± 0.003°
γ	90°
Cell volume	6777 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0911
Residual factor for significantly intense reflections	0.0561
Weighted residual factors for significantly intense reflections	0.1434
Weighted residual factors for all reflections included in the refinement	0.1582
Goodness-of-fit parameter for all reflections included in the refinement	0.93
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513445.cif
104581	2014-03-11	cif/ Adding structures of 1513445, 1513446 via cif-deposit CGI script.	1513445.cif