Crystallography Open Database

Information card for entry 1572206

Preview

Coordinates	1572206.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H24 Ca2 N2 O14.75
Calculated formula	C10 H24 Ca2 N2 O14.75
SMILES	[Ca+2].C(=O)(CN(CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-])[O-].[Ca+2].O.O.O.O.O.O.O
Title of publication	A novel pH-sensitive method for the quantification of Ca<sup>2+</sup> ions by complexometric titration with Na<sub>3</sub>HEDTA.
Authors of publication	Bhochiya, Rahul; Mondal, Pradip Kumar; Balkrishna, Shah Jaimin
Journal of publication	Analytical methods : advancing methods and applications
Year of publication	2024
Journal volume	16
Journal issue	33
Pages of publication	5628 - 5632
a	10.1835 ± 0.0007 Å
b	12.9146 ± 0.0009 Å
c	16.303 ± 0.0011 Å
α	81.259 ± 0.002°
β	87.322 ± 0.002°
γ	68.522 ± 0.002°
Cell volume	1971.9 ± 0.2 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0554
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.1423
Weighted residual factors for all reflections included in the refinement	0.144
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
301209 (current)	2025-07-10	cif/1: Fixing Z values and formulae	1572206.cif
294397	2024-09-06	cif/ Updating files of 1572206 Original log message: Adding full bibliography for 1572206.cif.	1572206.cif
293593	2024-07-31	cif/ Adding structures of 1572206 via cif-deposit CGI script.	1572206.cif