Crystallography Open Database

Information card for entry 7126963

Preview

Coordinates	7126963.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H57 N5 O21 Zn4
Calculated formula	C54 H57 N5 O21 Zn4
Title of publication	N,N-Diethyl-3-methylbenzamide (DEET) acts as a metal-organic framework synthesis solvent with phase-directing capabilities.
Authors of publication	Dodson, Ryan A.; Kalenak, Andre P.; Du Bois, Derek R.; Gill-Ljunghammer, Sasha L; Matzger, Adam J.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	69
Pages of publication	9966 - 9969
a	16.4452 ± 0.0003 Å
b	18.9661 ± 0.0003 Å
c	19.6218 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	6120.07 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0438
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.1085
Weighted residual factors for all reflections included in the refinement	0.1109
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
255962 (current)	2020-09-06	cif/ Updating files of 7126963 Original log message: Adding full bibliography for 7126963.cif.	7126963.cif
254527	2020-07-24	cif/ Adding structures of 7126963 via cif-deposit CGI script.	7126963.cif