Crystallography Open Database

Information card for entry 4503849

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Structure parameters

Formula	C8 H12 O6 P2
Calculated formula	C8 H12 O6 P2
SMILES	c1(ccc(cc1)CP(=O)(O)O)CP(=O)(O)O
Title of publication	Hydro-Ionothermal Synthesis of Lanthanide-Organic Frameworks with 1,4-Phenylenebis(methylene)diphosphonate
Authors of publication	Shi, Fa-Nian; Trindade, Tito; Rocha, João; Paz, Filipe A. Almeida
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	11
Pages of publication	3917
a	8.5172 ± 0.0005 Å
b	7.7403 ± 0.0004 Å
c	9.143 ± 0.0005 Å
α	90°
β	115.98 ± 0.002°
γ	90°
Cell volume	541.85 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.0258
Residual factor for significantly intense reflections	0.025
Weighted residual factors for significantly intense reflections	0.0745
Weighted residual factors for all reflections included in the refinement	0.0752
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4503849.cif
179573	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 4/50/38.	4503849.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4503849.cif
41819	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503849 via cif-deposit CGI script.	4503849.cif