Crystallography Open Database

Information card for entry 1570218

Preview

Coordinates	1570218.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C H Br N O
Calculated formula	C3.09091 H4 Br0.181818 N0.181818 O0.545455
Title of publication	Revisiting organic charge-transfer cocrystals for wide-range tunable, ambient phosphorescence.
Authors of publication	Kongasseri, Anju Ajayan; Ansari, Shagufi Naz; Garain, Swadhin; Wagalgave, Sopan M.; George, Subi J.
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	44
Pages of publication	12548 - 12553
a	9.943 ± 0.005 Å
b	10.798 ± 0.005 Å
c	17.67 ± 0.009 Å
α	104.405 ± 0.013°
β	102.771 ± 0.012°
γ	91.43 ± 0.013°
Cell volume	1785.6 ± 1.5 Å³
Cell temperature	302 ± 2 K
Ambient diffraction temperature	302 ± 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	0.2519
Residual factor for significantly intense reflections	0.1228
Weighted residual factors for significantly intense reflections	0.2796
Weighted residual factors for all reflections included in the refinement	0.346
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
288723 (current)	2024-01-06	cif/ Updating files of 1570217, 1570218, 1570219 Original log message: Adding full bibliography for 1570217--1570219.cif.	1570218.cif
287177	2023-11-01	cif/ Adding structures of 1570217, 1570218, 1570219 via cif-deposit CGI script.	1570218.cif