Crystallography Open Database

Information card for entry 1568354

Preview

Coordinates	1568354.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H46 Cl6 N4 O8
Calculated formula	C60 H46 Cl6 N4 O8
Title of publication	The deeper it goes, the brighter it glows: NIR emissive nitro-terrylene diimides with deep LUMOs.
Authors of publication	Mehra, Kundan Singh; Jha, Shivangee; Menon, Anila M.; Chopra, Deepak; Sankar, Jeyaraman
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	12
Pages of publication	3147 - 3153
a	14.475 ± 0.0015 Å
b	22.912 ± 0.002 Å
c	31.837 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	10558.8 ± 1.7 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.1825
Residual factor for significantly intense reflections	0.1111
Weighted residual factors for significantly intense reflections	0.2443
Weighted residual factors for all reflections included in the refinement	0.2831
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
282302 (current)	2023-04-04	cif/ Updating files of 1568354, 1568355, 1568356, 1568357, 1568358 Original log message: Adding full bibliography for 1568354--1568358.cif.	1568354.cif
280679	2023-01-31	cif/ Adding structures of 1568354, 1568355, 1568356, 1568357, 1568358 via cif-deposit CGI script.	1568354.cif