Crystallography Open Database

Information card for entry 1570219

Preview

Coordinates	1570219.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C2.57 H3.32 I0.15 N0.15 O0.45
Calculated formula	C2.56604 H3.32075 I0.150943 N0.150943 O0.45283
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	9.6713 ± 0.0003 Å
b	12.044 ± 0.0004 Å
c	31.4195 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	3659.8 ± 0.2 Å³
Cell temperature	301 ± 2 K
Ambient diffraction temperature	300 K
Number of distinct elements	5
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	0.0628
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.0795
Weighted residual factors for all reflections included in the refinement	0.0925
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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.	1570219.cif
287177	2023-11-01	cif/ Adding structures of 1570217, 1570218, 1570219 via cif-deposit CGI script.	1570219.cif