Crystallography Open Database

Information card for entry 1550655

Preview

Coordinates	1550655.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H20 Cl4 Mn N2 O2
Calculated formula	C8 H20 Cl4 Mn N2 O2
SMILES	[Mn](Cl)(Cl)([Cl-])[Cl-].O1CC[NH2+]CC1.O1CC[NH2+]CC1
Title of publication	Thermoinduced Structural-Transformation and Thermochromic Luminescence in Organic Manganese Chloride Crystals
Authors of publication	Sun, Meng-En; Li, Yao; Dong, Xi-Yan; Zang, Shuang-Quan
Journal of publication	Chemical Science
Year of publication	2019
a	6.544 ± 0.0002 Å
b	16.1548 ± 0.0004 Å
c	14.6769 ± 0.0004 Å
α	90°
β	95.619 ± 0.003°
γ	90°
Cell volume	1544.14 ± 0.07 Å³
Cell temperature	149.99 ± 0.1 K
Ambient diffraction temperature	149.99 ± 0.1 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	0.0254
Residual factor for significantly intense reflections	0.0225
Weighted residual factors for significantly intense reflections	0.0572
Weighted residual factors for all reflections included in the refinement	0.0584
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1550655.html