Crystallography Open Database

Information card for entry 4502729

Preview

Coordinates	4502729.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H21 N O6
Calculated formula	C21 H21 N O6
SMILES	O=C(OC)c1c(c(c(nc1C)C)C(=O)OC)C#Cc1cc(OC)cc(OC)c1
Title of publication	Comparing molecular gelators and nongelators based on solubilities and solid-state interactions.
Authors of publication	Chen, Jing; Kampf, Jeff W.; McNeil, Anne J.
Journal of publication	Langmuir : the ACS journal of surfaces and colloids
Year of publication	2010
Journal volume	26
Journal issue	16
Pages of publication	13076 - 13080
a	14.683 ± 0.001 Å
b	15.244 ± 0.001 Å
c	18.748 ± 0.001 Å
α	112.132 ± 0.001°
β	102.516 ± 0.001°
γ	91.066 ± 0.001°
Cell volume	3771.4 ± 0.4 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 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	0.0538
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.1038
Weighted residual factors for all reflections included in the refinement	0.1126
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
179558 (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 4/50/27.	4502729.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502729.cif
36728	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4502729 via cif-deposit CGI script.	4502729.cif