Crystallography Open Database

Information card for entry 1550862

Preview

Coordinates	1550862.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Ca-Anthranilate trihydrate
Mineral name	Ca-Anthranilate trihydrate
Formula	C14 H18 Ca N2 O7
Calculated formula	C14 H18 Ca N2 O7
SMILES	[Ca]([OH2])([OH2])([OH2])([O]=C(O1)c2c(N)cccc2)OC(c2c(N)cccc2)=[O][Ca]1([OH2])([OH2])([OH2])(OC(=O)c1c(N)cccc1)OC(c1c(N)cccc1)=O
Title of publication	Ca-, Sr-, and Ba-Coordination polymers based on anthranilic acid via mechanochemistry.
Authors of publication	Al-Terkawi, Abdal-Azim; Scholz, Gudrun; Prinz, Carsten; Emmerling, Franziska; Kemnitz, Erhard
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	19
Pages of publication	6513 - 6521
a	28.4326 ± 0.0006 Å
b	7.33162 ± 0.00012 Å
c	7.92571 ± 0.00013 Å
α	90°
β	90°
γ	90°
Cell volume	1652.17 ± 0.05 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor R(I) for significantly intense reflections	2.213
Goodness-of-fit parameter for all reflections	2.31
Method of determination	powder diffraction
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54056 Å
Diffraction radiation type	CuKα~1~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
224178 (current)	2019-11-08	cif/ Updating files of 1550862, 1550863, 1550864 Original log message: Adding full bibliography for 1550862--1550864.cif.	1550862.cif
214548	2019-04-09	cif/ Adding structures of 1550862, 1550863, 1550864 via cif-deposit CGI script.	1550862.cif