Crystallography Open Database

Information card for entry 4116480

Preview

Coordinates	4116480.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H24 N6
Calculated formula	C30 H24 N6
SMILES	C(#CCN(CC)c1ccc(cc1)C=C(C#N)C#N)C#CCN(CC)c1ccc(cc1)C=C(C#N)C#N
Title of publication	Side Group Interactions in a Polydiacetylene Single Crystal
Authors of publication	James L. Foley; Lian Li; Daniel J. Sandman; Michael J. Vela; Bruce M. Foxman; Rick Albro; Craig J. Eckhardt
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	7262 - 7263
a	4.9976 ± 0.0009 Å
b	10.802 ± 0.004 Å
c	12.494 ± 0.004 Å
α	81.28 ± 0.03°
β	82.871 ± 0.019°
γ	83.31 ± 0.02°
Cell volume	658.2 ± 0.3 Å³
Cell temperature	294 K
Ambient diffraction temperature	294 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0652
Weighted residual factors for significantly intense reflections	0.086
Goodness-of-fit parameter for significantly intense reflections	0.9666
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4116480.cif
259535	2020-12-04	cif/4: Fixing Z values and formulae	4116480.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4116480.cif
72596	2013-01-22	cif/ Adding structures of 4116480 via cif-deposit CGI script.	4116480.cif