Crystallography Open Database

Information card for entry 1558630

Preview

Structure parameters

Formula	C60 H104 N2 O4
Calculated formula	C60 H104 N2 O4
SMILES	[NH2+]1CCC(CC1)C1CC[NH2+]CC1.C(C(=O)[O-])CCCCCCCC#CC#CCCCCCCCCCCCC.C(=O)(CCCCCCCCC#CC#CCCCCCCCCCCCC)[O-]
Title of publication	The Crystal Engineering of Radiation-Sensitive Diacetylene Cocrystals and Salts
Authors of publication	Hall, Amy V.; Yufit, Dimitrii S.; Apperley, D. C.; Senak, Larry; Musa, Osama; Hood, David K.; Steed, Jonathan W.
Journal of publication	Chemical Science
Year of publication	2020
a	5.577 ± 0.0004 Å
b	11.8339 ± 0.0008 Å
c	23.0041 ± 0.0015 Å
α	100.67 ± 0.002°
β	96.096 ± 0.002°
γ	103.007 ± 0.002°
Cell volume	1436.25 ± 0.17 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0754
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1263
Weighted residual factors for all reflections included in the refinement	0.1398
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1558630.cif
254418	2020-07-21	cif/ Adding structures of 1558626, 1558627, 1558628, 1558629, 1558630, 1558631, 1558632, 1558633 via cif-deposit CGI script.	1558630.cif