Crystallography Open Database

Information card for entry 1571593

Preview

Coordinates	1571593.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H27 N O2
Calculated formula	C34 H27 N O2
SMILES	O=C1N(C(=O)c2c3c4c(c5c6c(c4ccc13)cccc6c(c1ccccc1)cc5)cc2)CCCCCC
Title of publication	Sulphur-atom positional engineering in perylenimide: structure-property relationships and H-aggregation directed type-I photodynamic therapy.
Authors of publication	Khatun, Mst Nasima; Nandy, Satyendu; Roy, Hirakjyoti; Ghosh, Siddhartha Sankar; Kumar, Sachin; Iyer, Parameswar Krishnan
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	24
Pages of publication	9298 - 9317
a	17.6473 ± 0.0009 Å
b	7.5383 ± 0.0004 Å
c	18.6063 ± 0.0009 Å
α	89.999 ± 0.002°
β	94.196 ± 0.002°
γ	90.014 ± 0.002°
Cell volume	2468.6 ± 0.2 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1893
Residual factor for significantly intense reflections	0.0774
Weighted residual factors for significantly intense reflections	0.1928
Weighted residual factors for all reflections included in the refinement	0.2532
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301209 (current)	2025-07-10	cif/1: Fixing Z values and formulae	1571593.cif
292860	2024-07-05	cif/ Updating files of 1571593, 1571594, 1571595 Original log message: Adding full bibliography for 1571593--1571595.cif.	1571593.cif
291807	2024-05-11	cif/ Adding structures of 1571593, 1571594, 1571595 via cif-deposit CGI script.	1571593.cif