Crystallography Open Database

Information card for entry 1516366

Preview

Coordinates	1516366.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H5 Mn O3
Calculated formula	C8 H5 Mn O3
SMILES	[Mn]1234([cH]5[cH]4[cH]3[cH]2[cH]15)(C#[O])(C#[O])C#[O]
Title of publication	Mutual influence of cyclopentadienyl and carbonyl ligands in cymantrene: QTAIM study.
Authors of publication	Borissova, Alexandra O.; Antipin, Mikhail Yu; Lyssenko, Konstantin A.
Journal of publication	The journal of physical chemistry. A
Year of publication	2009
Journal volume	113
Journal issue	40
Pages of publication	10845 - 10851
a	10.7512 ± 0.0005 Å
b	6.9258 ± 0.0003 Å
c	11.6465 ± 0.0005 Å
α	90°
β	115.794 ± 0.0007°
γ	90°
Cell volume	780.8 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0315
Residual factor for significantly intense reflections	0.0231
Weighted residual factors for significantly intense reflections	0.0632
Weighted residual factors for all reflections included in the refinement	0.0705
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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.	1516366.cif
114813	2014-05-29	cif/ Adding structures of 1516366 via cif-deposit CGI script.	1516366.cif