Crystallography Open Database

Information card for entry 7121837

Preview

Coordinates	7121837.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C H4 Cl3 K N2 O Zn
Calculated formula	C H4 Cl3 K N2 O Zn
Title of publication	Smart urea ionic co-crystals with enhanced urease inhibition activity for improved nitrogen cycle management.
Authors of publication	Casali, Lucia; Mazzei, Luca; Shemchuk, Oleksii; Honer, Kenneth; Grepioni, Fabrizia; Ciurli, Stefano; Braga, Dario; Baltrusaitis, Jonas
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	55
Pages of publication	7637 - 7640
a	6.8599 ± 0.001 Å
b	7.353 ± 0.0012 Å
c	8.4999 ± 0.0011 Å
α	90°
β	99.069 ± 0.013°
γ	90°
Cell volume	423.38 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0983
Residual factor for significantly intense reflections	0.0589
Weighted residual factors for significantly intense reflections	0.0876
Weighted residual factors for all reflections included in the refinement	0.1006
Goodness-of-fit parameter for all reflections included in the refinement	0.997
Diffraction radiation probe	x-ray
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
228054 (current)	2019-11-17	cif/ Updating files of 7121837, 7121838 Original log message: Adding full bibliography for 7121837--7121838.cif.	7121837.cif
208367	2018-06-14	cif/ Adding structures of 7121837, 7121838 via cif-deposit CGI script.	7121837.cif