Crystallography Open Database

Information card for entry 1513792

Preview

Coordinates	1513792.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64.5 H57 Al2 Cl12 O3 Os P3
Calculated formula	C64.5 H57 Al2 Cl12 O3 Os P3
SMILES	[Os]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)(Cl)C=C([P+](c3ccccc3)(c3ccccc3)c3ccccc3)C=C1C=C(C=2)C(=O)OC.[Al](Cl)(Cl)(Cl)[Cl-].[Al](Cl)(Cl)(Cl)[Cl-].C(Cl)Cl.C(Cl)Cl.O
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	18.4337 ± 0.0003 Å
b	19.2879 ± 0.0003 Å
c	20.2958 ± 0.0004 Å
α	90°
β	97.813 ± 0.001°
γ	90°
Cell volume	7149.1 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
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	0.0585
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.1448
Weighted residual factors for all reflections included in the refinement	0.151
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	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1513792.cif
106115	2014-03-14	cif/ Adding structures of 1513792 via cif-deposit CGI script.	1513792.cif