Crystallography Open Database

Information card for entry 1557927

Preview

Coordinates	1557927.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H14
Calculated formula	C14 H14
SMILES	c1(c(cc(cc1C)C)C)C#CC#CC
Title of publication	Expedient synthesis of conjugated triynes via alkyne metathesis
Authors of publication	Curbet, Idriss; Colombel-Rouen, Sophie; Manguin, Romane; Clermont, Anthony; Quelhas, Alexandre; Müller, Daniel S.; Roisnel, Thierry; Baslé, Olivier; Trolez, Yann; Mauduit, Marc
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	19
Pages of publication	4934 - 4938
a	7.5855 ± 0.0009 Å
b	8.3989 ± 0.0011 Å
c	17.377 ± 0.002 Å
α	90.902 ± 0.005°
β	91.564 ± 0.005°
γ	91.339 ± 0.004°
Cell volume	1106.2 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	2
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0605
Residual factor for significantly intense reflections	0.0506
Weighted residual factors for significantly intense reflections	0.1353
Weighted residual factors for all reflections included in the refinement	0.142
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
257331 (current)	2020-10-06	cif/ Updating files of 1557923, 1557924, 1557925, 1557926, 1557927, 1557928 Original log message: Adding full bibliography for 1557923--1557928.cif.	1557927.cif
252733	2020-06-05	cif/ Updating files of 1557923, 1557924, 1557925, 1557926, 1557927, 1557928 Original log message: Adding full bibliography for 1557923--1557928.cif.	1557927.cif
251196	2020-04-28	cif/ Adding structures of 1557923, 1557924, 1557925, 1557926, 1557927, 1557928 via cif-deposit CGI script.	1557927.cif