Crystallography Open Database

Information card for entry 4135583

Preview

Coordinates	4135583.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H24 I2 Mn O6
Calculated formula	C12 H24 I2 Mn O6
SMILES	I[Mn]1234(I)[O]5CC[O]1CC[O]2CC[O]3CC[O]4CCOCC5
Title of publication	18-Crown-6 Coordinated Metal Halides with Bright Luminescence and Nonlinear Optical Effects.
Authors of publication	Merzlyakova, Elena; Wolf, Silke; Lebedkin, Sergei; Bayarjargal, Lkhamsuren; Neumeier, B. Lilli; Bartenbach, Daniel; Holzer, Christof; Klopper, Wim; Winkler, Bjoern; Kappes, Manfred; Feldmann, Claus
Journal of publication	Journal of the American Chemical Society
Year of publication	2021
Journal volume	143
Journal issue	2
Pages of publication	798 - 804
a	10.871 ± 0.002 Å
b	12.01 ± 0.002 Å
c	28.514 ± 0.006 Å
α	90°
β	94.37 ± 0.03°
γ	90°
Cell volume	3712 ± 1.2 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0339
Residual factor for significantly intense reflections	0.0242
Weighted residual factors for significantly intense reflections	0.0529
Weighted residual factors for all reflections included in the refinement	0.0554
Goodness-of-fit parameter for all reflections included in the refinement	0.924
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
261457 (current)	2021-02-04	cif/ Adding structures of 4135583 via cif-deposit CGI script.	4135583.cif