Crystallography Open Database

Information card for entry 4087539

Preview

Coordinates	4087539.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H73 B2 Cl6 F8 O4 Os P3
Calculated formula	C78 H73 B2 Cl6 F8 O4 Os P3
SMILES	[Os]123([P](c4ccccc4)(c4ccccc4)c4ccccc4)([P](c4ccccc4)(c4ccccc4)c4ccccc4)([O]=C(OCC)C=[C]2=[CH2]3)[O]=C(OCC)C=C1/C=C/C(=C\c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.ClCCl.ClCCl.ClCCl.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
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	12.4738 ± 0.0004 Å
b	16.1429 ± 0.0005 Å
c	20.2952 ± 0.0007 Å
α	70.968 ± 0.001°
β	88.351 ± 0.001°
γ	79.532 ± 0.001°
Cell volume	3797 ± 0.2 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1519
Residual factor for significantly intense reflections	0.0832
Weighted residual factors for significantly intense reflections	0.2026
Weighted residual factors for all reflections included in the refinement	0.2984
Goodness-of-fit parameter for all reflections included in the refinement	1.227
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.	4087539.cif