Crystallography Open Database

Information card for entry 1567864

Preview

Coordinates	1567864.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Rho-NDI
Formula	C45 H41 N5 O6
Calculated formula	C45 H41 N5 O6
SMILES	CCN(CC)c1ccc2c(c1)Oc1c(ccc(c1)N(CC)CC)C12c2c(C(=O)N1N1C(=O)c3ccc4c5c3c(C1=O)ccc5C(=O)N(C4=O)CCC)cccc2
Title of publication	Long-lived Charge-Separated State of Spiro Compact Electron Donor-Acceptor Dyads Based on Rhodamine and Naphthalenediimide Chromophores
Authors of publication	Xiao, Xiao; Kurganskii, Ivan; Maity, Partha; Zhao, Jianzhang; Jiang, Xiao; Mohammed, Omar F.; Fedin, Matvey V.
Journal of publication	Chemical Science
Year of publication	2022
a	9.7228 ± 0.0006 Å
b	12.0523 ± 0.0006 Å
c	16.1605 ± 0.001 Å
α	74.238 ± 0.002°
β	88.581 ± 0.002°
γ	86.213 ± 0.002°
Cell volume	1818.49 ± 0.18 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 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	0.0599
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.1015
Weighted residual factors for all reflections included in the refinement	0.1134
Goodness-of-fit parameter for all reflections included in the refinement	1.0636
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
278820 (current)	2022-10-27	cif/ Adding structures of 1567864 via cif-deposit CGI script.	1567864.cif