Crystallography Open Database

Information card for entry 8000435

Preview

Coordinates	8000435.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	9-(4-bromobenzyl)-9H-carbazole
Chemical name	9-(4-bromobenzyl)-9H-carbazole
Formula	C19 H14 Br N
Calculated formula	C19 H14 Br N
SMILES	Brc1ccc(cc1)Cn1c2c(cccc2)c2c1cccc2
Title of publication	Clustering-Triggered Ultralong Room-Temperature Phosphorescence of Organic Crystals through Halogen-Mediated Molecular Assembly.
Authors of publication	Sun, Huili; Ding, Riqing; Lv, Shanling; Zhou, Shasha; Guo, Sidan; Qian, Zhaosheng; Feng, Hui
Journal of publication	The journal of physical chemistry letters
Year of publication	2020
Journal volume	11
Journal issue	13
Pages of publication	4962 - 4969
a	5.5364 ± 0.0006 Å
b	13.6786 ± 0.0014 Å
c	19.513 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1477.7 ± 0.3 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273.15 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0457
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.071
Weighted residual factors for all reflections included in the refinement	0.0766
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
253750 (current)	2020-07-04	cif/ Updating files of 8000434, 8000435 Original log message: Adding full bibliography for 8000434--8000435.cif.	8000435.cif
253115	2020-06-12	cif/ Adding structures of 8000435 via cif-deposit CGI script.	8000435.cif