Crystallography Open Database

Information card for entry 1513600

Preview

Coordinates	1513600.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H30 F6 Mn N4 O7 S2
Calculated formula	C22 H30 F6 Mn N4 O7 S2
SMILES	[O-]S(=O)(=O)C(F)(F)F.[Mn]123([n]4ccccc4[C@@H]([NH]1[C@@H]1CCCC[C@H]1[NH]2[C@@H](c1[n]3cccc1)C)C)OS(=O)(=O)C(F)(F)F.O
Title of publication	Manganese complexes with non-porphyrin N4 ligands as recyclable catalyst for the asymmetric epoxidation of olefins
Authors of publication	Maity, Nabin Ch.; Kumar Bera, Prasanta; Ghosh, Debashis; Abdi, Sayed H. R.; Kureshy, Rukhsana I.; Khan, Noor-ul H.; Bajaj, Hari C.; Suresh, E.
Journal of publication	Catalysis Science & Technology
Year of publication	2014
Journal volume	4
Journal issue	1
Pages of publication	208
a	9.3603 ± 0.001 Å
b	17.4152 ± 0.0019 Å
c	18.206 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2967.8 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
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	0.0896
Residual factor for significantly intense reflections	0.0814
Weighted residual factors for significantly intense reflections	0.1632
Weighted residual factors for all reflections included in the refinement	0.1661
Goodness-of-fit parameter for all reflections included in the refinement	1.294
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513600.cif
105080	2014-03-11	cif/ Adding structures of 1513600, 1513601 via cif-deposit CGI script.	1513600.cif