Crystallography Open Database

Information card for entry 1514169

Preview

Coordinates	1514169.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H19 O7 P
Calculated formula	C20 H19 O7 P
SMILES	c1(cc(c(cc1)C(=O)O)P(=O)(c1ccccc1)c1ccccc1)C(=O)O.O.O
Title of publication	Synthesis and Characterization of Phosphine-Functionalized Metal‒Organic Frameworks Based on MOF-5 and MIL-101 Topologies
Authors of publication	Morel, Flavien L.; Ranocchiari, Marco; van Bokhoven, Jeroen A.
Journal of publication	Industrial & Engineering Chemistry Research
Year of publication	2014
Journal volume	53
Journal issue	22
Pages of publication	9120
a	9.2111 ± 0.0007 Å
b	9.985 ± 0.0008 Å
c	10.545 ± 0.0008 Å
α	95.976 ± 0.001°
β	90.822 ± 0.001°
γ	105.171 ± 0.001°
Cell volume	930.09 ± 0.12 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0536
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.0921
Weighted residual factors for all reflections included in the refinement	0.0981
Goodness-of-fit parameter for all reflections included in the refinement	0.988
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514169.cif
115672	2014-06-05	cif/ Updating files of 1514169 Original log message: Adding full bibliography for 1514169.cif.	1514169.cif
108443	2014-04-02	cif/ Adding structures of 1514169 via cif-deposit CGI script.	1514169.cif