Crystallography Open Database

Information card for entry 4503284

Preview

Coordinates	4503284.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[2]2[4]3
Formula	C48 H56 N6 O14
Calculated formula	C48 H56 N6 O14
SMILES	c1(c(c(=O)c2c(cc(cc2o1)O)O)O)c1cc(c(cc1)O)O.c1(c(c(c2c(cc(cc2o1)O)O)=O)O)c1cc(c(cc1)O)O.C1CN2CCN1CC2.C1CN2CCN1CC2.C1CN2CCN1CC2
Title of publication	Assembling Extended Structures with Flavonoids
Authors of publication	Timmons, Daren J.; Pacheco, Matthew R.; Fricke, Kyle A.; Slebodnick, Carla
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	8
Pages of publication	2765
a	11.94 ± 0.03 Å
b	12.84 ± 0.04 Å
c	15.99 ± 0.02 Å
α	98.57 ± 0.17°
β	91.47 ± 0.15°
γ	116.7 ± 0.3°
Cell volume	2154 ± 11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.2093
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.085
Weighted residual factors for all reflections included in the refinement	0.1154
Goodness-of-fit parameter for all reflections included in the refinement	0.521
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179563 (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 4/50/32.	4503284.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503284.cif
41459	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503281, 4503282, 4503283, 4503284 via cif-deposit CGI script.	4503284.cif