Crystallography Open Database

Information card for entry 7714888

Preview

Coordinates	7714888.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H21 Cl2 N3 O Zn
Calculated formula	C14 H21 Cl2 N3 O Zn
SMILES	[Zn]1(Cl)(Cl)[N](=Cc2ccc(C)cc2O1)CCN1CC[NH2+]CC1
Title of publication	Comparative analysis of Zn(II)-complexes as model metalloenzymes for mimicking Jack bean urease.
Authors of publication	Ghanta, Rinku; Chowdhury, Tania; Ghosh, Avik; Das, Avijit K.; Chattopadhyay, Tanmay
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	5
Pages of publication	2373 - 2385
a	9.7511 ± 0.0011 Å
b	18.385 ± 0.002 Å
c	10.2906 ± 0.0011 Å
α	90°
β	113.811 ± 0.003°
γ	90°
Cell volume	1687.8 ± 0.3 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0553
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.1463
Weighted residual factors for all reflections included in the refinement	0.1464
Goodness-of-fit parameter for all reflections included in the refinement	1.127
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
289474 (current)	2024-02-04	cif/ Updating files of 7714887, 7714888 Original log message: Adding full bibliography for 7714887--7714888.cif.	7714888.cif
288663	2024-01-04	cif/ Adding structures of 7714887, 7714888 via cif-deposit CGI script.	7714888.cif