Crystallography Open Database

Information card for entry 1568356

Preview

Coordinates	1568356.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H46 Cl12 N6 O12
Calculated formula	C62 H46 Cl12 N6 O12
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	10.4617 ± 0.0015 Å
b	12.3933 ± 0.0019 Å
c	13.748 ± 0.002 Å
α	67.233 ± 0.01°
β	88.114 ± 0.011°
γ	80.705 ± 0.01°
Cell volume	1621.2 ± 0.4 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 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	0.1294
Residual factor for significantly intense reflections	0.0597
Weighted residual factors for significantly intense reflections	0.1311
Weighted residual factors for all reflections included in the refinement	0.1584
Goodness-of-fit parameter for all reflections included in the refinement	0.973
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.	1568356.cif
280679	2023-01-31	cif/ Adding structures of 1568354, 1568355, 1568356, 1568357, 1568358 via cif-deposit CGI script.	1568356.cif