Crystallography Open Database

Information card for entry 1551684

Preview

Coordinates	1551684.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H17 N5 O2
Calculated formula	C11 H17 N5 O2
SMILES	O=C(NCC)Nc1nc(NC(=O)NCC)ccc1
Title of publication	Crystal Structure of a Short Alkyl Chain Pyridine-Based Bisurea Compound: The Effects of Alkyl Chain Length in a Supramolecule Module
Authors of publication	MARFO-OWUSU, Emmanuel; YABUUCHI, Kazuhiro; KATO, Takashi; WATKIN, David J.
Journal of publication	X-ray Structure Analysis Online
Year of publication	2013
Journal volume	29
Journal issue	0
Pages of publication	49
a	12.68 ± 0.0005 Å
b	8.173 ± 0.0005 Å
c	12.949 ± 0.0009 Å
α	90°
β	93.602 ± 0.002°
γ	90°
Cell volume	1339.3 ± 0.13 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0669
Residual factor for significantly intense reflections	0.0585
Weighted residual factors for all reflections	0.1798
Weighted residual factors for significantly intense reflections	0.1704
Weighted residual factors for all reflections included in the refinement	0.1794
Goodness-of-fit parameter for all reflections included in the refinement	0.9447
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
216295 (current)	2019-06-20	cif/ Adding structures of 1551684 via cif-deposit CGI script.	1551684.cif