Crystallography Open Database

Information card for entry 4510948

Preview

Coordinates	4510948.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H32 Ca3 O26 P2
Calculated formula	C4 H32 Ca3 O26 P2
SMILES	[Ca]12(OP(=O)([C@H]3C(=[O]1)O[Ca]([OH]3)([OH2])([OH2])([OH2])([OH2])([OH2])[OH2])[O-])([OH2])(OP(=O)([C@@H]1C(=[O]2)O[Ca]([OH]1)([OH2])([OH2])([OH2])([OH2])([OH2])[OH2])[O-])[OH2]
Title of publication	Single-Crystalline Thin Films by a Rare Molecular Calcium Carboxyphosphonate Trimer Offer Prophylaxis From Metallic Corrosion
Authors of publication	Demadis, Konstantinos D.; Papadaki, Maria
Journal of publication	ACS Applied Materials & Interfaces
Year of publication	2010
Journal volume	2
Journal issue	7
Pages of publication	1814
a	6.2994 ± 0.0001 Å
b	9.2525 ± 0.0002 Å
c	11.2079 ± 0.0002 Å
α	66.7085 ± 0.0011°
β	86.1892 ± 0.0011°
γ	87.2087 ± 0.001°
Cell volume	598.51 ± 0.02 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0234
Residual factor for significantly intense reflections	0.0212
Weighted residual factors for significantly intense reflections	0.0572
Weighted residual factors for all reflections included in the refinement	0.0584
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	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179656 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/09.	4510948.cif
114439	2014-05-24	cif/ Adding structures of 4510948 via cif-deposit CGI script.	4510948.cif