Crystallography Open Database

Information card for entry 1548342

Preview

Coordinates	1548342.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H74 B F4 Os P3
Calculated formula	C78 H74 B 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]4C1CCCCC1)C1CCCCC1.[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	13.14 ± 0.003 Å
b	18.625 ± 0.004 Å
c	26.176 ± 0.005 Å
α	90°
β	96.12 ± 0.03°
γ	90°
Cell volume	6370 ± 2 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	0.0522
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0737
Weighted residual factors for all reflections included in the refinement	0.1101
Goodness-of-fit parameter for all reflections included in the refinement	1.216
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
203827 (current)	2017-11-30	cif/ Adding structures of 1548342 via cif-deposit CGI script.	1548342.cif