Crystallography Open Database

Information card for entry 7120983

7120982 << 7120983 >> 7120984

Preview

Coordinates	7120983.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3,4-Bis(2-dimethylamino-ethylamino)-cyclobut-3-ene-1,2-dione fumaric acid cocrystal
Formula	C33 H62 N8 O16
Calculated formula	C33 H62 N8 O16
Title of publication	H-Bonded anion-anion complex trapped in a squaramido-based receptor.
Authors of publication	Prohens, Rafel; Portell, Anna; Font-Bardia, Mercè; Bauzá, Antonio; Frontera, Antonio
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	15
Pages of publication	1841 - 1844
a	6.196 ± 0.008 Å
b	13.132 ± 0.011 Å
c	13.815 ± 0.013 Å
α	73.83 ± 0.05°
β	83.92 ± 0.06°
γ	78.69 ± 0.06°
Cell volume	1057.1 ± 1.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.177
Residual factor for significantly intense reflections	0.0826
Weighted residual factors for significantly intense reflections	0.2102
Weighted residual factors for all reflections included in the refinement	0.2466
Goodness-of-fit parameter for all reflections included in the refinement	0.885
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
228430 (current)	2019-11-17	cif/ Updating files of 7120983 Original log message: Adding full bibliography for 7120983.cif.	7120983.cif
204199	2017-12-13	cif/ Adding structures of 7120983 via cif-deposit CGI script.	7120983.cif