Crystallography Open Database

Information card for entry 1550654

Preview

Coordinates	1550654.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H56 Cl9 Mn2 N5 O6
Calculated formula	C22 H56 Cl9 Mn2 N5 O6
SMILES	[Mn]12([Cl][Mn]([Cl]1)(Cl)(Cl)([Cl]2)Cl)(Cl)(Cl)Cl.O1CC[NH2+]CC1.O1CC[NH2+]CC1.O1CC[NH2+]CC1.O1CC[NH2+]CC1.O1CC[NH2+]CC1.OCC
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	9.0363 ± 0.0006 Å
b	20.0218 ± 0.0013 Å
c	21.2177 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	3838.8 ± 0.4 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	6
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	0.0517
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.0768
Weighted residual factors for all reflections included in the refinement	0.0793
Goodness-of-fit parameter for all reflections included in the refinement	0.971
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
213841 (current)	2019-02-26	cif/ Adding structures of 1550654, 1550655 via cif-deposit CGI script.	1550654.cif