Crystallography Open Database

Information card for entry 1545794

Preview

Coordinates	1545794.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H78 N2 O2 S4
Calculated formula	C68 H78 N2 O2 S4
Title of publication	Effect of Cross-Conjugation on Derivatives of Benzoisoindigo, an Isoindigo Analogue with an Extended π-System
Authors of publication	Ganguly, Anindya; Zhu, Jianfeng; Kelly, Timothy L.
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2017
Journal volume	121
Journal issue	17
Pages of publication	9110
a	6.024 ± 0.0002 Å
b	12.4238 ± 0.0004 Å
c	20.231 ± 0.0006 Å
α	78.658 ± 0.002°
β	86.669 ± 0.002°
γ	78.084 ± 0.002°
Cell volume	1452.31 ± 0.08 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.118
Residual factor for significantly intense reflections	0.0956
Weighted residual factors for significantly intense reflections	0.2719
Weighted residual factors for all reflections included in the refinement	0.2978
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
196161 (current)	2017-05-05	cif/ Updating files of 1545794 Original log message: Adding full bibliography for 1545794.cif.	1545794.cif
195694	2017-04-23	cif/ Adding structures of 1545794 via cif-deposit CGI script.	1545794.cif