Crystallography Open Database

Information card for entry 8000563

Preview

Coordinates	8000563.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H8 N2 O2
Calculated formula	C14 H8 N2 O2
Title of publication	H-Type-like Aggregation-Accelerated Singlet Fission Process in Dipyrrolonaphthyridinedione Thin Film: The Role of Charge Transfer/Excimer Mixed Intermediate State.
Authors of publication	Wang, Long; Cai, Wanlin; Sun, Jing; Wu, Yuling; Zhang, Bin; Tian, Xiangbin; Guo, Shaoting; Liang, WanZhen; Fu, Hongbing; Yao, Jiannian
Journal of publication	The journal of physical chemistry letters
Year of publication	2021
Journal volume	12
Journal issue	51
Pages of publication	12276 - 12282
a	6.6191 ± 0.0002 Å
b	3.797 ± 0.0001 Å
c	19.903 ± 0.0005 Å
α	90°
β	94.592 ± 0.003°
γ	90°
Cell volume	498.61 ± 0.02 Å³
Cell temperature	170 ± 0.11 K
Ambient diffraction temperature	170 ± 0.11 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0403
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0929
Weighted residual factors for all reflections included in the refinement	0.0951
Goodness-of-fit parameter for all reflections included in the refinement	1.117
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
271788 (current)	2022-01-04	cif/ Adding structures of 8000563 via cif-deposit CGI script.	8000563.cif