Crystallography Open Database

Information card for entry 1548343

Preview

Coordinates	1548343.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68.5 H59 B Cl F4 Os P3
Calculated formula	C68.5 H59 B Cl F4 Os P3
SMILES	[Os]1234([P](c5ccccc5)(c5ccccc5)c5ccccc5)([P](c5ccccc5)(c5ccccc5)c5ccccc5)C=C([P+](c5ccccc5)(c5ccccc5)c5ccccc5)C=C1C=CC2=CC(=CC3=[CH]4C)C.C(Cl)Cl.[B](F)(F)(F)[F-]
Title of publication	CCCCC pentadentate chelates with planar Mobius aromaticity and unique properties
Authors of publication	Congqing Zhu; Caixia Yang; Yongheng Wang; Gan Lin; Yuhui Yang; Xiaoyong Wang; Jun Zhu; Xiaoyuan Chen; Xin Lu; Gang Liu; Haiping Xia
Journal of publication	Science Advances
Year of publication	2016
Journal volume	2
Pages of publication	1601031
a	9.938 ± 0.002 Å
b	24.307 ± 0.005 Å
c	25.357 ± 0.005 Å
α	108.68 ± 0.03°
β	96.47 ± 0.03°
γ	96.12 ± 0.03°
Cell volume	5699 ± 2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0796
Residual factor for significantly intense reflections	0.0494
Weighted residual factors for significantly intense reflections	0.0993
Weighted residual factors for all reflections included in the refinement	0.1086
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
214153 (current)	2019-03-18	cif/1 Fixing Z values and formulae	1548343.cif
203828	2017-11-30	cif/ Adding structures of 1548343 via cif-deposit CGI script.	1548343.cif