Crystallography Open Database

Information card for entry 7041695

Preview

Coordinates	7041695.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H26 Br Mn N2 O3 S2
Calculated formula	C25 H26 Br Mn N2 O3 S2
SMILES	C(#[O])[Mn]1(C#[O])(C#[O])(Br)SC(S1)=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	Mono- and bimetallic manganese-carbonyl complexes and clusters bearing imidazol(in)ium-2-dithiocarboxylate ligands.
Authors of publication	Beltrán, Tomás F; Zaragoza, Guillermo; Delaude, Lionel
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2017
Journal volume	46
Journal issue	6
Pages of publication	1779 - 1788
a	16.2293 ± 0.0011 Å
b	10.281 ± 0.0007 Å
c	16.2491 ± 0.0012 Å
α	90°
β	104.615 ± 0.002°
γ	90°
Cell volume	2623.5 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1123
Residual factor for significantly intense reflections	0.0544
Weighted residual factors for significantly intense reflections	0.1049
Weighted residual factors for all reflections included in the refinement	0.1229
Goodness-of-fit parameter for all reflections included in the refinement	1.01
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
193813 (current)	2017-03-05	cif/ Updating files of 7041689, 7041690, 7041691, 7041692, 7041693, 7041694, 7041695 Original log message: Adding full bibliography for 7041689--7041695.cif.	7041695.cif
190507	2017-01-14	cif/ Adding structures of 7041689, 7041690, 7041691, 7041692, 7041693, 7041694, 7041695 via cif-deposit CGI script.	7041695.cif