Crystallography Open Database

Information card for entry 4333579

Preview

Coordinates	4333579.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H46 N4 O12 S2
Calculated formula	C40 H46 N4 O12 S2
SMILES	c1c2S(=O)(=O)c3c(c2cc2c1c1c(cc(C(=O)O)cc1)S2(=O)=O)ccc(C(=O)O)c3.N1(C(=O)CCC1)C.N1(C(=O)CCC1)C.N1(C(=O)CCC1)C.N1(C(=O)CCC1)C
Title of publication	A Straight Forward Route for the Development of Metal-Organic Frameworks Functionalized with Aromatic -OH Groups: Synthesis, Characterization, and Gas (N2, Ar, H2, CO2, CH4, NH3) Sorption Properties
Authors of publication	Ioannis Spanopoulos; Pantelis Xydias; Christos D. Malliakas; Pantelis N. Trikalitis
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	855 - 862
a	24.047 ± 0.003 Å
b	5.8126 ± 0.0004 Å
c	28.807 ± 0.003 Å
α	90°
β	99.244 ± 0.009°
γ	90°
Cell volume	3974.2 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1687
Residual factor for significantly intense reflections	0.0987
Weighted residual factors for significantly intense reflections	0.2352
Weighted residual factors for all reflections included in the refinement	0.2757
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
179438 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/35.	4333579.cif
99374	2014-01-31	cif/ Adding structures of 4333579 via cif-deposit CGI script.	4333579.cif