Crystallography Open Database

Information card for entry 7247674

Preview

Coordinates	7247674.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Rho-NIS
Formula	C44 H44 N4 O2 S2
Calculated formula	C44 H44 N4 O2 S2
SMILES	S=C1N(C(=S)c2c3c1cccc3c(N1C3(c4c(Oc5cc(N(CC)CC)ccc35)cc(N(CC)CC)cc4)c3c(C1=O)cccc3)cc2)CCCC
Title of publication	The effect of thionation of the carbonyl group on the photophysics of compact spiro rhodamine-naphthalimide electron donor-acceptor dyads: intersystem crossing, charge separation, and electron spin dynamics.
Authors of publication	Xiao, Xiao; Mu, Tong; Sukhanov, Andrey A.; Zhou, Yihang; Yu, Peiran; Yu, Fabiao; Elmali, Ayhan; Zhao, Jianzhang; Karatay, Ahmet; Voronkova, Violeta K.
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2023
Journal volume	25
Journal issue	46
Pages of publication	31667 - 31682
a	10.1465 ± 0.0004 Å
b	12.0918 ± 0.0006 Å
c	16.0775 ± 0.0006 Å
α	71.168 ± 0.001°
β	85.399 ± 0.001°
γ	83.566 ± 0.002°
Cell volume	1853.15 ± 0.14 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 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	0.132
Residual factor for significantly intense reflections	0.0712
Weighted residual factors for significantly intense reflections	0.1543
Weighted residual factors for all reflections included in the refinement	0.1831
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
288907 (current)	2024-01-06	cif/ Updating files of 7247673, 7247674 Original log message: Adding full bibliography for 7247673--7247674.cif.	7247674.cif
287275	2023-11-05	cif/ Adding structures of 7247673, 7247674 via cif-deposit CGI script.	7247674.cif