Crystallography Open Database

Information card for entry 4512708

Preview

Coordinates	4512708.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	coronene-TCNQ
Formula	C36 H16 N4
Calculated formula	C36 H16 N4
SMILES	c1c2ccc3ccc4ccc5ccc6ccc(c1)c1c2c3c4c5c61.N#CC(=C1C=CC(C=C1)=C(C#N)C#N)C#N
Title of publication	Structure‒Property Relationship of Supramolecular Rotators of Coronene in Charge-Transfer Solids
Authors of publication	Yoshida, Yukihiro; Kumagai, Yoshihide; Mizuno, Motohiro; Saito, Gunzi
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	3
Pages of publication	1389
a	10.8738 ± 0.001 Å
b	7.1375 ± 0.0007 Å
c	15.7691 ± 0.0015 Å
α	90°
β	106.534 ± 0.001°
γ	90°
Cell volume	1173.26 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.044
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0883
Weighted residual factors for all reflections included in the refinement	0.0938
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
179675 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/27.	4512708.cif
134747	2015-04-04	cif/ Updating files of 4512705, 4512706, 4512707, 4512708 Original log message: Adding full bibliography for 4512705--4512708.cif.	4512708.cif
131784	2015-02-13	cif/ Adding structures of 4512708 via cif-deposit CGI script.	4512708.cif