Crystallography Open Database

Information card for entry 1513793

Preview

Coordinates	1513793.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H58 Cl3 O5 Os P3
Calculated formula	C66 H58 Cl3 O5 Os P3
SMILES	[Os]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)(C(=C([P+](c3ccccc3)(c3ccccc3)c3ccccc3)C=C1C=C(C=2)C(=O)OC)OC)C#[O].[Cl-].O.ClCCl
Title of publication	Planar Möbius aromatic pentalenes incorporating 16 and 18 valence electron osmiums.
Authors of publication	Zhu, Congqing; Luo, Ming; Zhu, Qin; Zhu, Jun; Schleyer, Paul V. R.; Wu, Judy I-Chia; Lu, Xin; Xia, Haiping
Journal of publication	Nature communications
Year of publication	2014
Journal volume	5
Pages of publication	3265
a	12.6439 ± 0.0002 Å
b	21.0196 ± 0.0004 Å
c	21.9093 ± 0.0004 Å
α	90°
β	96.0021 ± 0.0007°
γ	90°
Cell volume	5790.91 ± 0.18 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.0401
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0855
Weighted residual factors for all reflections included in the refinement	0.0881
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
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.	1513793.cif
106116	2014-03-14	cif/ Adding structures of 1513793 via cif-deposit CGI script.	1513793.cif