Crystallography Open Database

Information card for entry 7056347

Preview

Coordinates	7056347.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	S113
Formula	C27 H35 Mn N3 O8 S
Calculated formula	C27 H35 Mn N3 O8 S
Title of publication	The importance of unconventional C–H•••π(SCN) interactions in stabilizing the unexpected syn/anti arrangement of pendant alkoxy side arms in two manganese(IV) Schiff base complexes: Exploration of catechol oxidase and phenoxazinone synthase like activities
Authors of publication	Chattopadhyay, Shouvik; Sarkar, Nandita; Harms, Klaus; Frontera, Antonio
Journal of publication	New J. Chem.
Year of publication	2017
Journal volume	41
Journal issue	16
Pages of publication	8053 - 8065
a	10.7379 ± 0.0005 Å
b	14.9326 ± 0.0007 Å
c	18.4749 ± 0.0009 Å
α	90°
β	105.857 ± 0.002°
γ	90°
Cell volume	2849.6 ± 0.2 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 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	0.0771
Residual factor for significantly intense reflections	0.0678
Weighted residual factors for significantly intense reflections	0.1364
Weighted residual factors for all reflections included in the refinement	0.1404
Goodness-of-fit parameter for all reflections included in the refinement	1.138
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301442 (current)	2025-08-04	Updating journal pages, volumes and years from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis)	7056347.cif
198066	2017-06-22	cif/ Adding structures of 7056346, 7056347 via cif-deposit CGI script.	7056347.cif