Crystallography Open Database

Information card for entry 7234414

Preview

Coordinates	7234414.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H56 N4 O8 S2
Calculated formula	C58.004 H56.004 N4 O8 S2
Title of publication	Phthalimide-based pi-conjugated small molecules with tailored electronic energy levels for use as acceptors in organic solar cells
Authors of publication	Arthur D. Hendsbee; Seth M. McAfee; Jon-Paul Sun; Theresa M. McCormick; Ian G. Hill; Gregory C. Welch
Journal of publication	Journal of Materials Chemistry C
Year of publication	2015
Journal volume	3
Pages of publication	8904 - 8915
a	22.612 ± 0.003 Å
b	11.4854 ± 0.0013 Å
c	20.156 ± 0.002 Å
α	90°
β	99.16 ± 0.002°
γ	90°
Cell volume	5167.9 ± 1 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0918
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for significantly intense reflections	0.1422
Weighted residual factors for all reflections included in the refinement	0.1623
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
287940 (current)	2023-12-01	cif/ Corrected the misspelt variants of the '_publ_section_exptl_refinement' data name in multiple entries.	7234414.cif
219126	2019-10-07	cif/ Adding structures of 7234414 via cif-deposit CGI script.	7234414.cif