Crystallography Open Database

Information card for entry 1570217

Preview

Coordinates	1570217.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4.09 H5.39 Br0.17 N0.26 O0.52 S0.17
Calculated formula	C4.08696 H5.3913 Br0.173913 N0.26087 O0.521739 S0.173913
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	5.2184 ± 0.0016 Å
b	22.132 ± 0.007 Å
c	22.185 ± 0.007 Å
α	77.088 ± 0.007°
β	84.165 ± 0.007°
γ	86.306 ± 0.007°
Cell volume	2482.2 ± 1.3 Å³
Cell temperature	303 ± 2 K
Ambient diffraction temperature	300 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.3023
Residual factor for significantly intense reflections	0.1649
Weighted residual factors for significantly intense reflections	0.4848
Weighted residual factors for all reflections included in the refinement	0.5345
Goodness-of-fit parameter for all reflections included in the refinement	1.481
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.	1570217.cif
287177	2023-11-01	cif/ Adding structures of 1570217, 1570218, 1570219 via cif-deposit CGI script.	1570217.cif