Crystallography Open Database

Information card for entry 7112758

Preview

Coordinates	7112758.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H51 N3 O6
Calculated formula	C33 H51 N3 O6
SMILES	O=C(Oc1cc(OC(=O)NC2CCCCC2)cc(OC(=O)NC2CCCCC2)c1)NC1CCCCC1.C1CCCCC1
Title of publication	A two-dimensional hydrogen bonded organic framework self-assembled from a three-fold symmetric carbamate
Authors of publication	Xiaodong Hou; Zhihan Wang; Molly Overby; Angel Ugrinov; Casey Oian; Rajiv Singh; Qianli R. Chu
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	5209
a	9.3142 ± 0.0006 Å
b	12.979 ± 0.001 Å
c	14.8266 ± 0.001 Å
α	78.059 ± 0.004°
β	73.016 ± 0.004°
γ	74.112 ± 0.004°
Cell volume	1632.9 ± 0.2 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	0.0948
Residual factor for significantly intense reflections	0.0762
Weighted residual factors for significantly intense reflections	0.1701
Weighted residual factors for all reflections included in the refinement	0.1837
Goodness-of-fit parameter for all reflections included in the refinement	1.189
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
180241 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/27.	7112758.cif
112063	2014-04-29	cif/ Adding structures of 7112753, 7112754, 7112755, 7112756, 7112757, 7112758, 7112759 via cif-deposit CGI script.	7112758.cif