Crystallography Open Database

Information card for entry 4509925

Preview

Coordinates	4509925.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H21 N3 O3
Calculated formula	C16 H21 N3 O3
SMILES	C1(=O)C(=O)C(=C1NCCN(C)C)NCCc1ccc(cc1)O
Title of publication	Single-Stranded Molecular Helical Assembly from a Self-Complementary Squaramide Compound
Authors of publication	Portell, Anna; Prohens, Rafel
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	2
Pages of publication	397
a	10.2164 ± 0.0008 Å
b	6.07487 ± 0.00012 Å
c	25.9781 ± 0.0017 Å
α	90°
β	102.821 ± 0.016°
γ	90°
Cell volume	1572.09 ± 0.19 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 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 R(I) for significantly intense reflections	7.018
Goodness-of-fit parameter for all reflections	2.41
Method of determination	powder diffraction
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
211196 (current)	2018-09-27	cod/ Removing the _chemical_name_common and _chemical_name_systematic data items that contained the summary chemical formula instead of the chemical name from 6249 entries.	4509925.cif
179635	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 4/50/99.	4509925.cif
104131	2014-03-10	cif/ Adding structures of 4509925 via cif-deposit CGI script.	4509925.cif