Crystallography Open Database

Information card for entry 1562685

Preview

Coordinates	1562685.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H10 Cl1.19 N2 O0.4
Calculated formula	C12 H10 Cl1.187 N2 O0.4
Title of publication	Phase Change-Driven Radical Population and Electrical Conductivity Increases of Organic Radical Crystals by Mild Heating
Authors of publication	Koo, Jin Young; Kwon, Taeyeon; Ahn, Yoolim; Choi, Hee Cheul
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2021
Journal volume	125
Journal issue	20
Pages of publication	10991 - 10997
a	7.0475 ± 0.0005 Å
b	27.97 ± 0.002 Å
c	11.386 ± 0.0008 Å
α	90°
β	102.511 ± 0.004°
γ	90°
Cell volume	2191.1 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.1509
Residual factor for significantly intense reflections	0.0795
Weighted residual factors for significantly intense reflections	0.2307
Weighted residual factors for all reflections included in the refinement	0.2963
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
265761 (current)	2021-06-04	cif/ Updating files of 1562684, 1562685 Original log message: Adding full bibliography for 1562684--1562685.cif.	1562685.cif
265335	2021-05-20	cif/ Adding structures of 1562685 via cif-deposit CGI script.	1562685.cif