Crystallography Open Database

Information card for entry 1553115

Preview

Coordinates	1553115.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H43 B Cl5 F4 N3 O Os P
Calculated formula	C50 H44 B Cl5 F4 N3 O Os P
SMILES	[Os]1234([NH]=C(C5(c6ccccc6)C(=C[CH]2=[C]45[P+](c2ccccc2)(c2ccccc12)c1ccccc1)c1ccc(OC)cc1)C)(Cl)[n]1c(c2[n]3cccc2)cccc1.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	12.0746 ± 0.0003 Å
b	18.8448 ± 0.0003 Å
c	20.9677 ± 0.0004 Å
α	90°
β	90.023 ± 0.001°
γ	90°
Cell volume	4771.06 ± 0.17 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0723
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.1396
Weighted residual factors for all reflections included in the refinement	0.1954
Goodness-of-fit parameter for all reflections included in the refinement	1.17
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.	1553115.cif