Crystallography Open Database

Information card for entry 7061027

Preview

Coordinates	7061027.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H12 Mn0.5 N3 O S2
Calculated formula	C12 H24 Mn N6 O2 S4
Title of publication	A hybrid hydrochromic molecular crystal applicable to invisible ink with high reversibility
Authors of publication	Huang, Yao; Zhang, Tie; Chu, Lu-Lu; Zhang, Yi; Ge, Jia-Zhen; Fu, Da-Wei
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	45
Pages of publication	21006 - 21010
a	11.1894 ± 0.0003 Å
b	7.3513 ± 0.0001 Å
c	13.8269 ± 0.0003 Å
α	90°
β	111.428 ± 0.003°
γ	90°
Cell volume	1058.74 ± 0.04 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0403
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.1034
Weighted residual factors for all reflections included in the refinement	0.1075
Goodness-of-fit parameter for all reflections included in the refinement	1.0355
Diffraction radiation probe	x-ray
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
271201 (current)	2021-12-07	cif/ Updating files of 7061027 Original log message: Adding full bibliography for 7061027.cif.	7061027.cif
270132	2021-10-29	cif/ Adding structures of 7061027 via cif-deposit CGI script.	7061027.cif