Crystallography Open Database

Information card for entry 1567665

Preview

Coordinates	1567665.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H44 Br0 N4 O4
Calculated formula	C34 H44 N4 O4
Title of publication	A highly contorted push-pull naphthalenediimide dimer and evidence of intramolecular singlet exciton fission.
Authors of publication	Bansal, Deepak; Kundu, Arup; Singh, Vijay Pal; Pal, Arun K.; Datta, Ayan; Dasgupta, Jyotishman; Mukhopadhyay, Pritam
Journal of publication	Chemical science
Year of publication	2022
Journal volume	13
Journal issue	39
Pages of publication	11506 - 11512
a	4.7183 ± 0.0013 Å
b	12.508 ± 0.003 Å
c	13.014 ± 0.004 Å
α	78.569 ± 0.008°
β	86.876 ± 0.008°
γ	82.105 ± 0.008°
Cell volume	745.4 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.1903
Residual factor for significantly intense reflections	0.0879
Weighted residual factors for significantly intense reflections	0.2131
Weighted residual factors for all reflections included in the refinement	0.2603
Goodness-of-fit parameter for all reflections included in the refinement	0.892
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
278979 (current)	2022-11-07	cif/ Updating files of 1567665, 1567666 Original log message: Adding full bibliography for 1567665--1567666.cif.	1567665.cif
278049	2022-09-22	cif/ Adding structures of 1567665, 1567666 via cif-deposit CGI script.	1567665.cif