Crystallography Open Database

Information card for entry 7112757

Preview

Coordinates	7112757.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H39 N3 O6
Calculated formula	C27 H39 N3 O6
SMILES	O(c1cc(OC(=O)NC2CCCCC2)cc(OC(=O)NC2CCCCC2)c1)C(=O)NC1CCCCC1
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	9.8219 ± 0.0003 Å
b	12.3012 ± 0.0004 Å
c	12.6085 ± 0.0004 Å
α	109.671 ± 0.002°
β	102.008 ± 0.002°
γ	94.201 ± 0.002°
Cell volume	1386 ± 0.08 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	0.0966
Residual factor for significantly intense reflections	0.0771
Weighted residual factors for significantly intense reflections	0.2339
Weighted residual factors for all reflections included in the refinement	0.2548
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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.	7112757.cif
112063	2014-04-29	cif/ Adding structures of 7112753, 7112754, 7112755, 7112756, 7112757, 7112758, 7112759 via cif-deposit CGI script.	7112757.cif