Crystallography Open Database

Information card for entry 7231809

Preview

Coordinates	7231809.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H33 Cl N2 O4
Calculated formula	C27 H33 Cl N2 O4
Title of publication	Cyanine platelet single crystals: growth, crystal structure and optical spectra.
Authors of publication	Leclaire, Nicolas A.; Li, Musen; Véron, Anna C; Neels, Antonia; Heier, Jakob; Reimers, Jeffrey R.; Nüesch, Frank A
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2018
Journal volume	20
Journal issue	46
Pages of publication	29166 - 29173
a	15.9071 ± 0.0006 Å
b	20.7468 ± 0.0006 Å
c	15.6519 ± 0.0006 Å
α	90°
β	95.797 ± 0.003°
γ	90°
Cell volume	5139 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0846
Residual factor for significantly intense reflections	0.0752
Weighted residual factors for significantly intense reflections	0.2129
Weighted residual factors for all reflections included in the refinement	0.2239
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
230927 (current)	2019-11-17	cif/ Updating files of 7231809 Original log message: Adding full bibliography for 7231809.cif.	7231809.cif
211969	2018-11-15	cif/ Adding structures of 7231809 via cif-deposit CGI script.	7231809.cif