Crystallography Open Database

Information card for entry 1571701

Preview

Coordinates	1571701.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Abr
Chemical name	ABr
Formula	C8 H10 Br N O
Calculated formula	C8 H10 Br N O
SMILES	[Br-].O=C(c1c([NH3+])cccc1)C
Title of publication	High-efficiency color-tunable ultralong room-temperature phosphorescence from organic–inorganic metal halides via synergistic inter/intramolecular interactions
Authors of publication	Zhou, Lei; Li, Kailei; Chang, Yuanyuan; Yao, Yuan; Peng, Yuqi; Li, Ming; He, Rongxing
Journal of publication	Chemical Science
Year of publication	2024
Journal volume	15
Journal issue	26
Pages of publication	10046 - 10055
a	4.9287 ± 0.0002 Å
b	16.2486 ± 0.0006 Å
c	10.9152 ± 0.0004 Å
α	90°
β	102.485 ± 0.001°
γ	90°
Cell volume	853.47 ± 0.06 Å³
Cell temperature	198 K
Ambient diffraction temperature	198 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0275
Residual factor for significantly intense reflections	0.0262
Weighted residual factors for significantly intense reflections	0.0713
Weighted residual factors for all reflections included in the refinement	0.0719
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
292873 (current)	2024-07-05	cif/ Updating files of 1571699, 1571700, 1571701, 1571702, 1571703, 1571704 Original log message: Adding full bibliography for 1571699--1571704.cif.	1571701.cif
292006	2024-05-24	cif/ Adding structures of 1571699, 1571700, 1571701, 1571702, 1571703, 1571704 via cif-deposit CGI script.	1571701.cif