Crystallography Open Database

Information card for entry 7039934

Preview

Coordinates	7039934.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H52 N2 O28 Zn3
Calculated formula	C28 H52 N2 O28 Zn3
Title of publication	Structural and spectroscopic insight into the metal binding properties of the o-aminophenol-N,N,O-triacetic acid (APTRA) chelator: implications for design of metal indicators.
Authors of publication	Brady, Michael; Piombo, Sebastian D.; Hu, Chunhua; Buccella, Daniela
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	31
Pages of publication	12458 - 12464
a	9.296 ± 0.0003 Å
b	18.4231 ± 0.0007 Å
c	24.482 ± 0.0009 Å
α	90°
β	90.0021 ± 0.0006°
γ	90°
Cell volume	4192.8 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0513
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.1188
Weighted residual factors for all reflections included in the refinement	0.1241
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
185457 (current)	2016-08-07	cif/ Updating files of 7039931, 7039932, 7039933, 7039934 Original log message: Adding full bibliography for 7039931--7039934.cif.	7039934.cif
184541	2016-07-20	cif/ Adding structures of 7039931, 7039932, 7039933, 7039934 via cif-deposit CGI script.	7039934.cif