Crystallography Open Database

Information card for entry 1553116

Preview

Coordinates	1553116.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H55 B Cl4 F4 N3 Os P
Calculated formula	C52 H55 B Cl4 F4 N3 Os P
SMILES	c1cccc(C23C(C)=[NH][Os]4([CH](C=C2[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=[C]34c2ccccc2)(C#[N]C2CCCCC2)(C#[N]C2CCCCC2)(Cl)Cl)c1.ClCCl.[B](F)(F)(F)[F-]
Title of publication	Reactions of osmapyridinium with terminal alkynes
Authors of publication	Wei, Yuanqing; Zhou, Xiaoxi; Hong, Guangning; Chen, Zhixin; Zhang, Hong; Xia, Haiping
Journal of publication	Organic Chemistry Frontiers
Year of publication	2015
Journal volume	2
Journal issue	5
Pages of publication	560
a	19.3445 ± 0.0009 Å
b	16.8974 ± 0.0006 Å
c	16.1902 ± 0.0007 Å
α	90°
β	111.004 ± 0.001°
γ	90°
Cell volume	4940.5 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0439
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0737
Weighted residual factors for all reflections included in the refinement	0.0858
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
233608 (current)	2019-11-23	cif/ Adding structures of 1553113, 1553114, 1553115, 1553116 via cif-deposit CGI script.	1553116.cif