Crystallography Open Database

Information card for entry 4087543

Preview

Coordinates	4087543.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H61 B2 Cl2 F8 O2 Os P3
Calculated formula	C70 H61 B2 Cl2 F8 O2 Os P3
SMILES	[Os]123456(C=C([P+](c7ccccc7)(c7ccccc7)c7ccccc7)C7[c]85[cH]1[cH]4[cH]3[cH]6[c]28/C(=C\C(=O)OC)C7)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].ClCCCl
Title of publication	Reactions of Osmium Hydrido Alkenylcarbyne with Allenoates: Insertion and [3 + 2] Annulation
Authors of publication	Zhou, Xiaoxi; He, Xiehua; Lin, Jianfeng; Zhuo, Qingde; Chen, Zhixin; Zhang, Hong; Wang, Jianbo; Xia, Haiping
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	9
Pages of publication	1742
a	19.8637 ± 0.0007 Å
b	23.1808 ± 0.0005 Å
c	14.2062 ± 0.0004 Å
α	90°
β	109.839 ± 0.004°
γ	90°
Cell volume	6153.1 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	8
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	0.0654
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.1209
Weighted residual factors for all reflections included in the refinement	0.1358
Goodness-of-fit parameter for all reflections included in the refinement	0.905
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
236843 (current)	2019-11-24	cif/ Adding structures of 4087538, 4087539, 4087540, 4087541, 4087542, 4087543, 4087544 via cif-deposit CGI script.	4087543.cif