Crystallography Open Database

Information card for entry 7061302

Preview

Coordinates	7061302.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H12 N2 O
Calculated formula	C13 H12 N2 O
SMILES	O(c1ccc(/N=N/c2ccccc2)cc1)C
Title of publication	Crystalline azobenzene composites as photochemical phase-change materials
Authors of publication	Griffiths, Kieran; Halcovitch, Nathan R.; Griffin, John M.
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	9
Pages of publication	4057 - 4061
a	12.6139 ± 0.0003 Å
b	12.3565 ± 0.0004 Å
c	7.4286 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1157.85 ± 0.06 Å³
Cell temperature	290 ± 0.1 K
Ambient diffraction temperature	290 ± 0.1 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.036
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.1
Weighted residual factors for all reflections included in the refinement	0.1033
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
273405 (current)	2022-03-05	cif/ Updating files of 7061294, 7061295, 7061296, 7061297, 7061298, 7061299, 7061300, 7061301, 7061302, 7061303, 7061304, 7061305 Original log message: Adding full bibliography for 7061294--7061305.cif.	7061302.cif
273076	2022-02-22	cif/ Adding structures of 7061294, 7061295, 7061296, 7061297, 7061298, 7061299, 7061300, 7061301, 7061302, 7061303, 7061304, 7061305 via cif-deposit CGI script.	7061302.cif