Crystallography Open Database

Information card for entry 1548341

Preview

Coordinates	1548341.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C79 H64.5 B Cl2 F4 O0.5 Os P3
Calculated formula	C79 H64.5 B Cl2 F4 O0.25 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]4c1ccccc1)c1ccccc1.ClCCl.[B](F)(F)(F)[F-].O
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	42.105 ± 0.008 Å
b	12.613 ± 0.003 Å
c	24.741 ± 0.005 Å
α	90°
β	90.15 ± 0.03°
γ	90°
Cell volume	13139 ± 5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.038
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0819
Weighted residual factors for all reflections included in the refinement	0.0853
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
203826 (current)	2017-11-30	cif/ Adding structures of 1548341 via cif-deposit CGI script.	1548341.cif