Crystallography Open Database

Information card for entry 8000507

Preview

Coordinates	8000507.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	TMPD-PMDA
Formula	C20 H18 N2 O6
Calculated formula	C20 H18 N2 O6
Title of publication	Unprecedented Improvement of Near-Infrared Photothermal Conversion Efficiency to 87.2% by Ultrafast Non-radiative Decay of Excited States of Self-Assembly Cocrystal.
Authors of publication	Chen, Wenbin; Sun, Shanshan; Huang, Guanheng; Ni, Shaofei; Xu, Liang; Dang, Li; Phillips, David Lee; Li, Ming-De
Journal of publication	The journal of physical chemistry letters
Year of publication	2021
Journal volume	12
Journal issue	24
Pages of publication	5796 - 5801
a	7.2332 ± 0.0004 Å
b	7.8762 ± 0.0004 Å
c	8.0903 ± 0.0004 Å
α	76.673 ± 0.004°
β	83.598 ± 0.004°
γ	88.515 ± 0.004°
Cell volume	445.7 ± 0.04 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0462
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.1105
Weighted residual factors for all reflections included in the refinement	0.1137
Goodness-of-fit parameter for all reflections included in the refinement	1.095
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
266974 (current)	2021-07-04	cif/ Updating files of 8000507 Original log message: Adding full bibliography for 8000507.cif.	8000507.cif
266545	2021-06-18	cif/ Adding structures of 8000507 via cif-deposit CGI script.	8000507.cif