Crystallography Open Database

Information card for entry 7039933

Preview

Coordinates	7039933.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H22 Ca2 Cl N O13
Calculated formula	C12 H22 Ca2 Cl N O13
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	8.4079 ± 0.0005 Å
b	11.2214 ± 0.0007 Å
c	12.0301 ± 0.0008 Å
α	108.373 ± 0.001°
β	104.99 ± 0.001°
γ	96.6152 ± 0.0011°
Cell volume	1016.26 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.064
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.0983
Weighted residual factors for all reflections included in the refinement	0.1057
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	7039933.cif
184541	2016-07-20	cif/ Adding structures of 7039931, 7039932, 7039933, 7039934 via cif-deposit CGI script.	7039933.cif