Crystallography Open Database

Information card for entry 1553113

Preview

Coordinates	1553113.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H52 B Cl6 F4 N O Os P2
Calculated formula	C58 H52 B Cl6 F4 N O Os P2
SMILES	[Os]1234([P](c5ccccc5)(c5ccccc5)c5ccccc5)(Cl)(Cl)[NH]=C(C5(c6ccccc6)[C]1([P+](c1ccccc1)(c1ccccc1)c1ccccc1)=[CH]2[CH]3=[C]45c1ccc(cc1)OC)C.ClCCl.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	16.5731 ± 0.0008 Å
b	19.6848 ± 0.0007 Å
c	18.1839 ± 0.0009 Å
α	90°
β	112.182 ± 0.002°
γ	90°
Cell volume	5493.2 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	9
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	0.0779
Residual factor for significantly intense reflections	0.0643
Weighted residual factors for significantly intense reflections	0.171
Weighted residual factors for all reflections included in the refinement	0.1873
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
233608 (current)	2019-11-23	cif/ Adding structures of 1553113, 1553114, 1553115, 1553116 via cif-deposit CGI script.	1553113.cif