Crystallography Open Database

Information card for entry 1552952

Preview

Coordinates	1552952.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H23 Cl2 N3 O5
Calculated formula	C18 H23 Cl2 N3 O5
SMILES	ClCCl.O=C1N(C(=O)N(C(=O)C1=C1C=C(N(C(=C1)C)CCOC(=O)C)C)C)C
Title of publication	Supramolecularly cross-linked amphiphilic block copolymer assembly by the dipolar interaction of a merocyanine dye
Authors of publication	Rajak, Aritra; Karan, Chandan Kumar; Theato, Patrick; Das, Anindita
Journal of publication	Polymer Chemistry
Year of publication	2020
Journal volume	11
Journal issue	3
Pages of publication	695 - 703
a	11.6895 ± 0.001 Å
b	23.58 ± 0.002 Å
c	7.2918 ± 0.0007 Å
α	90°
β	94.989 ± 0.003°
γ	90°
Cell volume	2002.3 ± 0.3 Å³
Cell temperature	119 ± 2 K
Ambient diffraction temperature	119 ± 2 K
Number of distinct elements	5
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	0.0878
Residual factor for significantly intense reflections	0.0684
Weighted residual factors for significantly intense reflections	0.1677
Weighted residual factors for all reflections included in the refinement	0.1884
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
257955 (current)	2020-10-06	cif/ Updating files of 1552952 Original log message: Adding full bibliography for 1552952.cif.	1552952.cif
247840	2020-02-04	cif/ Updating files of 1552952 Original log message: Adding full bibliography for 1552952.cif.	1552952.cif
231191	2019-11-22	cif/ Adding structures of 1552952 via cif-deposit CGI script.	1552952.cif