Crystallography Open Database

Information card for entry 8104784

Preview

Coordinates	8104784.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H26 Br2 Mn N5 O4
Calculated formula	C22 H26 Br2 Mn N5 O4
SMILES	Brc1c2O[Mn]34(Oc5c(C=[N]4[C@@H]4[C@@H]([N]3=Cc2ccc1)CCCC4)cccc5Br)([OH]C)N=N#N.OC.Brc1c2O[Mn]34(Oc5c(C=[N]4[C@H]4[C@H]([N]3=Cc2ccc1)CCCC4)cccc5Br)([OH]C)N=N#N.OC
Title of publication	The crystal structure of (azido)-κ1 N-6,6′-((cyclohexane-1,2-diylbis(azanylylidene)) bis(methanylylidene))bis(3-bromophenolato- κ 4 N,N,O,O)-(methanol)-manganese(III)–methanol(1/1), C 22 H 26 Br 2 MnN 5 O 4
Authors of publication	Liu, Dian; Ma, Xun
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	3
Pages of publication	623 - 625
a	8.0106 ± 0.0004 Å
b	14.5925 ± 0.0007 Å
c	21.0425 ± 0.0011 Å
α	90°
β	100.33 ± 0.002°
γ	90°
Cell volume	2419.9 ± 0.2 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0576
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0713
Weighted residual factors for all reflections included in the refinement	0.0766
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
273784 (current)	2022-03-18	cif/ Adding structures of 8104784 via cif-deposit CGI script.	8104784.cif