Crystallography Open Database

Information card for entry 4504781

Preview

Coordinates	4504781.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H17 Ca O13 P
Calculated formula	C7 H17 Ca O13 P
Title of publication	Phosphonopolycarboxylates as Chemical Additives for Calcite Scale Dissolution and Metallic Corrosion Inhibition Based on a Calcium-Phosphonotricarboxylate Organic−Inorganic Hybrid
Authors of publication	Demadis, Konstantinos D.; Lykoudis, Panagiotis; Raptis, Raphael G.; Mezei, Gellert
Journal of publication	Crystal Growth & Design
Year of publication	2006
Journal volume	6
Journal issue	5
Pages of publication	1064
a	7.2603 ± 0.0013 Å
b	10.3523 ± 0.0018 Å
c	18.692 ± 0.003 Å
α	90°
β	94.087 ± 0.003°
γ	90°
Cell volume	1401.3 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0926
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.0729
Weighted residual factors for all reflections included in the refinement	0.0832
Goodness-of-fit parameter for all reflections included in the refinement	0.902
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
179582 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/47.	4504781.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504781.cif
47526	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4504781 via cif-deposit CGI script.	4504781.cif